# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BR4_FINAL_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904199'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_BR4_FINAL_phase_1   
;
PROBLEM: Short Inter HL..A Contact  Br       ..O        .       2.65 Ang.
RESPONSE: halogen Bond
;
# Added during the CSD deposition process: Tuesday 19 March 2019 01:32 PM
# end Validation Reply Form


_pd_block_id                     2017-08-17T16:21|BR4_FINAL_phase1|R_H_Jones||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    4

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/MantidAnalysis/Cycle_14_2/Jones/4 K/Dioxane-Br2 at 0GPa -'
_cell_length_a                   9.55727(6)
_cell_length_b                   8.92463(5)
_cell_length_c                   4.124088(26)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.3723(4)
_cell_angle_gamma                90.0
_cell_volume                     351.757(6)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      4.2
_diffrn_radiation_type           neutron
_exptl_crystal_colour            orange
_refine_ls_shift/su_max          0.04
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Br Br 0.11393(10) 0.0 0.10070(23) 1.0 Uani 0.00627 4
O O 0.37669(12) 0.0 0.31264(27) 1.0 Uani 0.00706 4
C C 0.42071(9) 0.13213(8) 0.48373(21) 1.0 Uani 0.00862 8
D D1 0.37109(9) 0.13381(8) 0.72269(20) 1.0 Uani 0.01929 8
D D2 0.38577(11) 0.22787(8) 0.33779(21) 1.0 Uani 0.02229 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Br 0.0040(6) 0.0 -0.0006(5) 0.0024(5) 0.0 0.0124(7)
O 0.0062(7) 0.0 -0.0016(6) 0.0045(6) 0.0 0.0104(8)
C 0.0089(5) 0.0022(4) -0.0020(4) 0.0053(4) -0.0015(4) 0.0116(5)
D1 0.0189(5) 0.0024(4) 0.0040(4) 0.0196(6) -0.0020(4) 0.0194(6)
D2 0.0238(6) 0.0041(4) -0.0048(5) 0.0132(5) 0.0037(4) 0.0298(7)

loop_
_atom_type_symbol
_atom_type_number_in_cell
Br 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 Br2 O2'
_chemical_formula_weight         255.96
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br Br 2.3257(18) . 2_555 n
Br O 2.6536(14) . 1_555 n
Br D1 3.1539(13) . 1_554 n
Br D1 3.1539(13) . -2_554 n
Br D2 3.0280(10) . 102_545 n
Br D2 3.0280(10) . -101_555 n
O Br 2.6536(14) . 1_555 n
O C 1.4358(9) . 1_555 n
O C 1.4358(9) . -2_555 n
O D1 2.7105(13) . 1_554 n
O D1 2.0712(11) . 1_555 n
O D1 2.6950(12) . 2_656 n
O D1 2.6950(12) . -1_656 n
O D1 2.7105(13) . -2_554 n
O D1 2.0712(11) . -2_555 n
O D2 2.0382(7) . 1_555 n
O D2 2.0382(7) . -2_555 n
C O 1.4358(9) . 1_555 n
C C 1.5206(16) . 2_656 n
C D1 1.0965(10) . 1_555 n
C D2 1.0961(10) . 1_555 n
D1 Br 3.1539(13) . 1_556 n
D1 O 2.0712(11) . 1_555 n
D1 O 2.7105(13) . 1_556 n
D1 O 2.6950(12) . 2_656 n
D1 C 1.0965(10) . 1_555 n
D2 Br 3.0280(10) . 102_555 n
D2 O 2.0382(7) . 1_555 n
D2 C 1.0961(10) . 1_555 n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 110.42(9) 1_555 . -2_555 n
O C C 109.40(7) 1_555 . 2_656 n
O C D1 109.02(8) 1_555 . 1_555 n
O C D2 106.45(8) 1_555 . 1_555 n
C C D1 110.94(10) 2_656 . 1_555 n
C C D2 110.39(9) 2_656 . 1_555 n
D1 C D2 110.54(11) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BR50_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904200'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_BR50_phase_1        
;
PROBLEM: Short Inter HL..A Contact  Br       ..O        .       2.66 Ang.
RESPONSE: halogen Bond
;
# Added during the CSD deposition process: Tuesday 19 March 2019 01:32 PM
# end Validation Reply Form


_pd_block_id                     2017-08-17T15:46|BR50_phase1|R_H_Jones||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    50

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/MantidAnalysis/Cycle_14_2/Jones/4 K/Dioxane-Br2 at 0GPa -'
_cell_length_a                   9.56549(6)
_cell_length_b                   8.93319(5)
_cell_length_c                   4.132792(26)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.47880(30)
_cell_angle_gamma                90.0
_cell_volume                     353.136(6)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      50
_diffrn_radiation_type           neutron
_exptl_crystal_colour            orange
_refine_ls_shift/su_max          0.05
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Br Br 0.11377(9) 0.0 0.10106(21) 1.0 Uani 0.00896 4
O O 0.37640(11) 0.0 0.31428(26) 1.0 Uani 0.00895 4
C C 0.42120(8) 0.13219(8) 0.48220(21) 1.0 Uani 0.01135 8
D D1 0.37203(8) 0.13417(8) 0.72091(20) 1.0 Uani 0.02232 8
D D2 0.38583(10) 0.22788(7) 0.33723(20) 1.0 Uani 0.02475 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Br 0.0092(5) 0.0 -0.0017(5) 0.0058(4) 0.0 0.0118(5)
O 0.0091(7) 0.0 -0.0012(6) 0.0071(5) 0.0 0.0106(7)
C 0.0125(4) 0.00088(35 -0.0004(4) 0.0070(4) -0.00066(34 0.0146(4)
D1 0.0193(5) 0.00225(34 0.0038(4) 0.0219(5) -0.0049(4) 0.0259(5)
D2 0.0246(5) 0.0046(4) -0.0050(5) 0.0164(4) 0.0043(4) 0.0332(6)

loop_
_atom_type_symbol
_atom_type_number_in_cell
Br 4.0
O 4.0
C 8.0
D 16.0

_chemical_formula_sum            'C4 D8 Br2 O2'
_chemical_formula_weight         255.96
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br Br 2.3249(17) . 2_555 n
Br O 2.6553(13) . 1_555 n
Br D1 3.1737(12) . 1_554 n
Br D1 3.1737(12) . -2_554 n
Br D2 3.0315(9) . 102_545 n
Br D2 3.0315(9) . -101_555 n
O Br 2.6553(13) . 1_555 n
O C 1.4334(9) . 1_555 n
O C 1.4334(9) . -2_555 n
O D1 2.7295(12) . 1_554 n
O D1 2.0649(11) . 1_555 n
O D1 2.6934(12) . 2_656 n
O D1 2.6934(12) . -1_656 n
O D1 2.7295(12) . -2_554 n
O D1 2.0649(11) . -2_555 n
O D2 2.0399(7) . 1_555 n
O D2 2.0399(7) . -2_555 n
C O 1.4334(9) . 1_555 n
C C 1.5136(16) . 2_656 n
C D1 1.0966(9) . 1_555 n
C D2 1.0958(9) . 1_555 n
D1 Br 3.1737(12) . 1_556 n
D1 O 2.0649(11) . 1_555 n
D1 O 2.7295(12) . 1_556 n
D1 O 2.6934(12) . 2_656 n
D1 C 1.0966(9) . 1_555 n
D2 Br 3.0315(9) . 102_555 n
D2 O 2.0399(7) . 1_555 n
D2 C 1.0958(9) . 1_555 n


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 110.94(10) 1_555 . -2_555 n
O C C 109.91(6) 1_555 . 2_656 n
O C D1 108.67(8) 1_555 . 1_555 n
O C D2 106.76(8) 1_555 . 1_555 n
C C D1 110.30(10) 2_656 . 1_555 n
C C D2 110.85(9) 2_656 . 1_555 n
D1 C D2 110.27(10) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BR68_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904202'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_BR68_phase_1        
;
PROBLEM: Short Inter HL..A Contact  Br       ..O        .       2.65 Ang.
RESPONSE: Halogen Bond
;
# Added during the CSD deposition process: Tuesday 19 March 2019 01:32 PM
# end Validation Reply Form


_pd_block_id                     2017-08-17T15:49|BR68_phase1|R_H_Jones||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    68

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/MantidAnalysis/Cycle_14_2/Jones/4 K/Dioxane-Br2 at 0GPa -'
_cell_length_a                   9.57329(8)
_cell_length_b                   8.94180(7)
_cell_length_c                   4.141308(35)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.5646(4)
_cell_angle_gamma                90.0
_cell_volume                     354.489(7)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      68
_diffrn_radiation_type           neutron
_exptl_crystal_colour            orange
_refine_ls_shift/su_max          0.06
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Br Br 0.11443(13) 0.0 0.10072(29) 1.0 Uani 0.01194 4
O O 0.37653(17) 0.0 0.3147(4) 1.0 Uani 0.01288 4
C C 0.42112(12) 0.13171(11) 0.48274(30) 1.0 Uani 0.01417 8
D D1 0.37208(11) 0.13351(11) 0.71994(29) 1.0 Uani 0.02687 8
D D2 0.38623(14) 0.22706(11) 0.33746(29) 1.0 Uani 0.02973 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Br 0.0134(8) 0.0 -0.0033(7) 0.0060(6) 0.0 0.0163(8)
O 0.0110(10) 0.0 -0.0023(8) 0.0108(8) 0.0 0.0167(10)
C 0.0135(6) 0.0024(5) -0.0006(5) 0.0111(5) -0.0022(5) 0.0179(6)
D1 0.0224(7) 0.0021(5) 0.0027(6) 0.0266(8) -0.0051(6) 0.0317(8)
D2 0.0302(8) 0.0042(6) -0.0044(7) 0.0183(6) 0.0047(6) 0.0406(9)

loop_
_atom_type_symbol
_atom_type_number_in_cell
Br 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 Br2 O2'
_chemical_formula_weight         255.96
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br Br 2.3366(24) . 2_555 n
Br O 2.6529(19) . 1_555 n
Br D1 3.1737(17) . 1_554 n
Br D1 3.1737(17) . -2_554 n
Br D2 3.0412(13) . 102_545 n
Br D2 3.0412(13) . -101_555 n
O Br 2.6529(19) . 1_555 n
O C 1.4309(13) . 1_555 n
O C 1.4309(13) . -2_555 n
O D1 2.7372(18) . 1_554 n
O D1 2.0602(16) . 1_555 n
O D1 2.6916(17) . 2_656 n
O D1 2.6916(17) . -1_656 n
O D1 2.7372(18) . -2_554 n
O D1 2.0602(16) . -2_555 n
O D2 2.0346(10) . 1_555 n
O D2 2.0346(10) . -2_555 n
C O 1.4309(13) . 1_555 n
C C 1.5156(23) . 2_656 n
C D1 1.0930(13) . 1_555 n
C D2 1.0939(13) . 1_555 n
D1 Br 3.1737(17) . 1_556 n
D1 O 2.0602(16) . 1_555 n
D1 O 2.7372(18) . 1_556 n
D1 O 2.6916(17) . 2_656 n
D1 C 1.0930(13) . 1_555 n
D2 Br 3.0412(13) . 102_555 n
D2 O 2.0346(10) . 1_555 n
D2 C 1.0939(13) . 1_555 n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 110.78(14) 1_555 . -2_555 n
O C C 109.76(9) 1_555 . 2_656 n
O C D1 108.69(11) 1_555 . 1_555 n
O C D2 106.62(12) 1_555 . 1_555 n
C C D1 110.59(14) 2_656 . 1_555 n
C C D2 110.52(12) 2_656 . 1_555 n
D1 C D2 110.56(14) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BR88_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904204'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_BR88_phase_1        
;
PROBLEM: Short Inter HL..A Contact  Br       ..O        .       2.65 Ang.
RESPONSE: Halogen Bond
;
# Added during the CSD deposition process: Tuesday 19 March 2019 01:32 PM
# end Validation Reply Form


_pd_block_id                     2017-08-17T15:53|BR88_phase1|R_H_Jones||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    88

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/MantidAnalysis/Cycle_14_2/Jones/4 K/Dioxane-Br2 at 0GPa -'
_cell_length_a                   9.58206(8)
_cell_length_b                   8.95157(7)
_cell_length_c                   4.150925(35)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.6582(5)
_cell_angle_gamma                90.0
_cell_volume                     356.020(8)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      88
_diffrn_radiation_type           neutron
_exptl_crystal_colour            orange
_refine_ls_shift/su_max          0.04
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Br Br 0.11463(13) 0.0 0.10051(30) 1.0 Uani 0.01428 4
O O 0.37661(17) 0.0 0.3154(4) 1.0 Uani 0.01537 4
C C 0.42106(13) 0.13165(12) 0.48265(31) 1.0 Uani 0.01679 8
D D1 0.37214(12) 0.13323(11) 0.71896(31) 1.0 Uani 0.0305 8
D D2 0.38616(14) 0.22666(11) 0.33753(31) 1.0 Uani 0.03397 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Br 0.0145(8) 0.0 -0.0036(7) 0.0087(6) 0.0 0.0196(8)
O 0.0136(10) 0.0 -0.0035(9) 0.0130(8) 0.0 0.0194(11)
C 0.0158(6) 0.0027(5) -0.0012(5) 0.0135(6) -0.0022(5) 0.0210(7)
D1 0.0247(7) 0.0031(5) 0.0027(6) 0.0311(8) -0.0052(7) 0.0357(8)
D2 0.0335(8) 0.0043(6) -0.0063(8) 0.0214(6) 0.0062(6) 0.0468(10)

loop_
_atom_type_symbol
_atom_type_number_in_cell
Br 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 Br2 O2'
_chemical_formula_weight         255.96
_cell_formula_units_Z            2


# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br Br 2.3409(24) . 2_555 n
Br O 2.6545(20) . 1_555 n
Br D1 3.1795(18) . 1_554 n
Br D1 3.1795(18) . -2_554 n
Br D2 3.0484(13) . 102_545 n
Br D2 3.0484(13) . -101_555 n
O Br 2.6545(20) . 1_555 n
O C 1.4301(14) . 1_555 n
O C 1.4301(14) . -2_555 n
O D1 2.7480(19) . 1_554 n
O D1 2.0570(16) . 1_555 n
O D1 2.6919(18) . 2_656 n
O D1 2.6919(18) . -1_656 n
O D1 2.7480(19) . -2_554 n
O D1 2.0570(16) . -2_555 n
O D2 2.0331(10) . 1_555 n
O D2 2.0331(10) . -2_555 n
C O 1.4301(14) . 1_555 n
C C 1.5180(24) . 2_656 n
C D1 1.0921(14) . 1_555 n
C D2 1.0924(13) . 1_555 n
D1 Br 3.1795(18) . 1_556 n
D1 O 2.0570(16) . 1_555 n
D1 O 2.7480(19) . 1_556 n
D1 O 2.6919(18) . 2_656 n
D1 C 1.0921(14) . 1_555 n
D2 Br 3.0484(13) . 102_555 n
D2 O 2.0331(10) . 1_555 n
D2 C 1.0924(13) . 1_555 n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 110.98(14) 1_555 . -2_555 n
O C C 109.69(10) 1_555 . 2_656 n
O C D1 108.55(12) 1_555 . 1_555 n
O C D2 106.64(13) 1_555 . 1_555 n
C C D1 110.63(15) 2_656 . 1_555 n
C C D2 110.53(13) 2_656 . 1_555 n
D1 C D2 110.69(15) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DIOXANE-I2-28KBT_ISO_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904214'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_pd_block_id                     
2018-08-25T19:05|DIOXANE-I2-28KBT_ISO_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2018-08-25T19:05|DIOXANE-I2-28KBT_ISO_H_01|WGM|hrpd
2018-08-25T19:05|DIOXANE-I2-28KBT_ISO_H_02|WGM|hrpd

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    28

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   'dioxane-I2 - QOJKEF'
_cell_length_a                   10.12361(15)
_cell_length_b                   9.23552(13)
_cell_length_c                   4.31216(6)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.2543(8)
_cell_angle_gamma                90.0
_cell_volume                     403.169(15)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      28
_diffrn_radiation_type           neutron
_exptl_crystal_colour            brown
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
I I 0.62549(22) 0.5 0.3926(5) 1.0 Uiso 0.0053(5) 4
O O 0.88559(23) 0.5 0.1836(5) 1.0 Uani 0.01026 4
C C 0.92587(16) 0.37222(19) 0.0201(4) 1.0 Uani 0.01124 8
D D1 0.89411(17) 0.27981(17) 0.1594(4) 1.0 Uani 0.02081 8
D D2 0.87697(17) 0.37018(18) -0.2077(4) 1.0 Uani 0.02485 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O 0.0117(15) 0.0 -0.0001(13) 0.0091(14) 0.0 0.0099(14)
C 0.0102(9) -0.0035(8) 0.0007(8) 0.0090(8) -0.0020(8) 0.0145(9)
D1 0.0202(11) 0.0000(9) 0.0037(10) 0.0155(10) 0.0005(8) 0.0268(12)
D2 0.0212(10) -0.0015(9) -0.0053(9) 0.0267(13) -0.0059(9) 0.0265(11)

loop_
_atom_type_symbol
_atom_type_number_in_cell
I 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 I2 O2'
_chemical_formula_weight         349.96
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I I 2.708(4) . 2_656 n
I O 2.7868(28) . 1_555 n
O I 2.7868(28) . 1_555 n
O C 1.4350(19) . 1_555 n
O C 1.4350(19) . -2_565 n
O D1 2.0381(16) . 1_555 n
O D1 2.0381(16) . -2_565 n
C O 1.4350(19) . 1_555 n
C C 1.5116(33) . 2_755 n
C D1 1.0929(21) . 1_555 n
C D2 1.0981(20) . 1_555 n
D1 O 2.0381(16) . 1_555 n
D1 C 1.0929(21) . 1_555 n
D1 D2 1.7972(23) . 1_555 n
D2 C 1.0981(20) . 1_555 n
D2 D1 1.7972(23) . 1_555 n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 110.65(19) 1_555 . -2_565 n
O C C 109.92(15) 1_555 . 2_755 n
O C D1 106.68(17) 1_555 . 1_555 n
O C D2 109.01(19) 1_555 . 1_555 n
C C D1 110.96(15) 2_755 . 1_555 n
C C D2 109.97(22) 2_755 . 1_555 n
D1 C D2 110.22(22) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DIOXANE-I2-59KBT_ISO_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904217'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_pd_block_id                     
2018-08-25T19:15|DIOXANE-I2-59KBT_ISO_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2018-08-25T19:15|DIOXANE-I2-59KBT_ISO_H_01|WGM|hrpd
2018-08-25T19:15|DIOXANE-I2-59KBT_ISO_H_02|WGM|hrpd

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    59

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   'dioxane-I2 - QOJKEF'
_cell_length_a                   10.13247(13)
_cell_length_b                   9.24664(11)
_cell_length_c                   4.32334(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.1537(7)
_cell_angle_gamma                90.0
_cell_volume                     405.058(13)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      59
_diffrn_radiation_type           neutron
_exptl_crystal_colour            brown
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
I I 0.62560(19) 0.5 0.3937(4) 1.0 Uiso 0.0084(5) 4
O O 0.88598(22) 0.5 0.1828(5) 1.0 Uani 0.01604 4
C C 0.92620(15) 0.37234(17) 0.0202(4) 1.0 Uani 0.01564 8
D D1 0.89417(15) 0.28040(15) 0.1590(4) 1.0 Uani 0.02703 8
D D2 0.87758(16) 0.37024(16) -0.2066(4) 1.0 Uani 0.0308 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O 0.0201(14) 0.0 0.0012(12) 0.0127(12) 0.0 0.0153(13)
C 0.0158(8) -0.0045(8) 0.0012(7) 0.0134(8) -0.0012(7) 0.0177(8)
D1 0.0241(10) -0.0002(8) 0.0044(9) 0.0205(9) 0.0015(8) 0.0365(11)
D2 0.0265(9) -0.0018(8) -0.0070(8) 0.0330(11) -0.0063(8) 0.0329(9)

loop_
_atom_type_symbol
_atom_type_number_in_cell
I 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 I2 O2'
_chemical_formula_weight         349.96
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I I 2.709(4) . 2_656 n
I O 2.7936(25) . 1_555 n
O I 2.7936(25) . 1_555 n
O C 1.4336(17) . 1_555 n
O C 1.4336(17) . -2_565 n
O D1 2.0349(14) . 1_555 n
O D1 2.0349(14) . -2_565 n
O D2 2.0687(19) . 1_555 n
O D2 2.0687(19) . -2_565 n
C O 1.4336(17) . 1_555 n
C C 1.5062(31) . 2_755 n
C D1 1.0905(19) . 1_555 n
C D2 1.0962(18) . 1_555 n
D1 O 2.0349(14) . 1_555 n
D1 C 1.0905(19) . 1_555 n
D1 D2 1.7931(21) . 1_555 n
D2 O 2.0687(19) . 1_555 n
D2 C 1.0962(18) . 1_555 n
D2 D1 1.7931(21) . 1_555 n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 110.86(17) 1_555 . -2_565 n
O C C 109.91(14) 1_555 . 2_755 n
O C D1 106.66(15) 1_555 . 1_555 n
O C D2 108.99(17) 1_555 . 1_555 n
C C D1 111.15(14) 2_755 . 1_555 n
C C D2 109.89(20) 2_755 . 1_555 n
D1 C D2 110.17(21) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BR59_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904201'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_BR59_phase_1        
;
PROBLEM: Short Inter HL..A Contact  Br       ..O        .       2.66 Ang.
RESPONSE: halogen Bond
;
# Added during the CSD deposition process: Tuesday 19 March 2019 01:32 PM
# end Validation Reply Form


_pd_block_id                     2017-08-17T15:48|BR59_phase1|R_H_Jones||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    59

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/MantidAnalysis/Cycle_14_2/Jones/4 K/Dioxane-Br2 at 0GPa -'
_cell_length_a                   9.56917(5)
_cell_length_b                   8.93727(4)
_cell_length_c                   4.136847(24)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.5205(4)
_cell_angle_gamma                90.0
_cell_volume                     353.778(4)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      59
_diffrn_radiation_type           neutron
_exptl_crystal_colour            orange
_refine_ls_shift/su_max          0.05
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Br Br 0.11398(11) 0.0 0.10058(26) 1.0 Uani 0.0111 4
O O 0.37649(14) 0.0 0.31510(31) 1.0 Uani 0.01113 4
C C 0.42116(9) 0.13198(9) 0.48288(22) 1.0 Uani 0.01367 8
D D1 0.37200(9) 0.13388(9) 0.72118(22) 1.0 Uani 0.02529 8
D D2 0.38582(12) 0.22768(9) 0.33721(24) 1.0 Uani 0.02817 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Br 0.0101(6) 0.0 -0.0034(5) 0.0082(5) 0.0 0.0149(6)
O 0.0095(7) 0.0 -0.0024(7) 0.0089(6) 0.0 0.0150(8)
C 0.0149(4) 0.0022(4) 0.0003(4) 0.0089(4) -0.0011(4) 0.0172(5)
D1 0.0223(5) 0.0015(4) 0.0050(5) 0.0243(5) -0.0053(5) 0.0293(6)
D2 0.0293(6) 0.0058(5) -0.0035(5) 0.0190(5) 0.0037(5) 0.0361(7)

loop_
_atom_type_symbol
_atom_type_number_in_cell
Br 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 Br2 O2'
_chemical_formula_weight         255.96
_cell_formula_units_Z            2


# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br Br 2.3277(21) . 2_555 n
Br O 2.6565(16) . 1_555 n
Br D1 3.1720(14) . 1_554 n
Br D1 3.1720(14) . -2_554 n
Br D2 3.0337(11) . 102_545 n
Br D2 3.0337(11) . -101_555 n
O Br 2.6565(16) . 1_555 n
O C 1.4319(11) . 1_555 n
O C 1.4319(11) . -2_555 n
O D1 2.7328(15) . 1_554 n
O D1 2.0632(13) . 1_555 n
O D1 2.6932(15) . 2_656 n
O D1 2.6932(15) . -1_656 n
O D1 2.7328(15) . -2_554 n
O D1 2.0632(13) . -2_555 n
O D2 2.0388(8) . 1_555 n
O D2 2.0388(8) . -2_555 n
C O 1.4319(11) . 1_555 n
C O 2.4103(14) . 2_656 n
C C 1.5143(18) . 2_656 n
C D1 1.0963(11) . 1_555 n
C D2 1.0979(11) . 1_555 n
D1 Br 3.1720(14) . 1_556 n
D1 O 2.0632(13) . 1_555 n
D1 O 2.7328(15) . 1_556 n
D1 O 2.6932(15) . 2_656 n
D1 C 1.0963(11) . 1_555 n
D2 Br 3.0337(11) . 102_555 n
D2 O 2.0388(8) . 1_555 n
D2 C 1.0979(11) . 1_555 n


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 110.92(11) 1_555 . -2_555 n
O C C 109.76(7) 1_555 . 2_656 n
O C D1 108.66(10) 1_555 . 1_555 n
O C D2 106.65(9) 1_555 . 1_555 n
C C D1 110.57(11) 2_656 . 1_555 n
C C D2 110.67(9) 2_656 . 1_555 n
D1 C D2 110.42(11) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BR102QUEST_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904205'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_BR102QUEST_phase_1  
;
PROBLEM: Short Inter HL..A Contact  Br       ..O        .       2.66 Ang.
RESPONSE: Halogen Bond
;
# Added during the CSD deposition process: Tuesday 19 March 2019 01:32 PM
# end Validation Reply Form


_pd_block_id                     
2017-08-17T15:59|BR102QUEST_phase1|R_H_Jones||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    102

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/MantidAnalysis/Cycle_14_2/Jones/4 K/Dioxane-Br2 at 0GPa -'
_cell_length_a                   9.58701(7)
_cell_length_b                   8.95706(6)
_cell_length_c                   4.156242(29)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.7077(4)
_cell_angle_gamma                90.0
_cell_volume                     356.875(6)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      102
_diffrn_radiation_type           neutron
_exptl_crystal_colour            orange
_refine_ls_shift/su_max          0.07
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Br Br 0.11437(11) 0.0 0.10076(25) 1.0 Uani 0.01334 4
O O 0.37671(14) 0.0 0.31629(32) 1.0 Uani 0.01426 4
C C 0.42127(11) 0.13146(10) 0.48282(26) 1.0 Uani 0.01636 8
D D1 0.37224(10) 0.13295(9) 0.71905(26) 1.0 Uani 0.02999 8
D D2 0.38616(12) 0.22655(9) 0.33756(26) 1.0 Uani 0.03409 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Br 0.0144(7) 0.0 -0.0035(6) 0.0089(5) 0.0 0.0166(7)
O 0.0144(8) 0.0 -0.0039(7) 0.0124(7) 0.0 0.0159(9)
C 0.0150(5) 0.0013(4) -0.0014(5) 0.0130(5) -0.0031(5) 0.0210(6)
D1 0.0255(6) 0.0041(5) 0.0029(5) 0.0286(7) -0.0048(6) 0.0359(7)
D2 0.0338(7) 0.0039(5) -0.0059(7) 0.0210(5) 0.0062(5) 0.0473(9)

loop_
_atom_type_symbol
_atom_type_number_in_cell
Br 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 Br2 O2'
_chemical_formula_weight         255.96
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br Br 2.3377(20) . 2_555 n
Br O 2.6594(16) . 1_555 n
Br D1 3.1850(15) . 1_554 n
Br D1 3.1850(15) . -2_554 n
Br D2 3.0525(11) . 102_545 n
Br D2 3.0525(11) . -101_555 n
O Br 2.6594(16) . 1_555 n
O O 2.7984(27) . 2_656 n
O C 1.4286(12) . 1_555 n
O C 1.4286(12) . -2_555 n
O D1 2.7530(15) . 1_554 n
O D1 2.0552(14) . 1_555 n
O D1 2.6909(15) . 2_656 n
O D1 2.6909(15) . -1_656 n
O D1 2.7530(15) . -2_554 n
O D1 2.0552(14) . -2_555 n
O D2 2.0331(8) . 1_555 n
O D2 2.0331(8) . -2_555 n
C O 1.4286(12) . 1_555 n
C O 2.4072(15) . 2_656 n
C C 1.5146(20) . 2_656 n
C D1 1.0938(11) . 1_555 n
C D2 1.0946(11) . 1_555 n
D1 Br 3.1850(15) . 1_556 n
D1 O 2.0552(14) . 1_555 n
D1 O 2.7530(15) . 1_556 n
D1 O 2.6909(15) . 2_656 n
D1 C 1.0938(11) . 1_555 n
D2 Br 3.0525(11) . 102_555 n
D2 O 2.0331(8) . 1_555 n
D2 C 1.0946(11) . 1_555 n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 111.03(12) 1_555 . -2_555 n
O C C 109.72(8) 1_555 . 2_656 n
O C D1 108.40(10) 1_555 . 1_555 n
O C D2 106.62(11) 1_555 . 1_555 n
C C D1 110.75(12) 2_656 . 1_555 n
C C D2 110.57(11) 2_656 . 1_555 n
D1 C D2 110.67(13) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DIOXANE-I2-70KBT_ISO_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904218'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_pd_block_id                     
2018-08-25T19:17|DIOXANE-I2-70KBT_ISO_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2018-08-25T19:17|DIOXANE-I2-70KBT_ISO_H_01|WGM|hrpd
2018-08-25T19:17|DIOXANE-I2-70KBT_ISO_H_02|WGM|hrpd

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    70

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   'dioxane-I2 - QOJKEF'
_cell_length_a                   10.13700(14)
_cell_length_b                   9.25212(12)
_cell_length_c                   4.32854(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.1075(7)
_cell_angle_gamma                90.0
_cell_volume                     405.968(14)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      70
_diffrn_radiation_type           neutron
_exptl_crystal_colour            brown
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
I I 0.62553(20) 0.5 0.3931(4) 1.0 Uiso 0.0104(5) 4
O O 0.88626(23) 0.5 0.1817(5) 1.0 Uani 0.01646 4
C C 0.92637(16) 0.37246(18) 0.0199(4) 1.0 Uani 0.01759 8
D D1 0.89415(16) 0.28063(16) 0.1592(4) 1.0 Uani 0.03067 8
D D2 0.87745(17) 0.36987(18) -0.2056(4) 1.0 Uani 0.03391 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O 0.0213(15) 0.0 0.0008(13) 0.0126(13) 0.0 0.0155(14)
C 0.0170(8) -0.0059(8) 0.0026(8) 0.0146(8) -0.0016(8) 0.0212(9)
D1 0.0260(11) -0.0003(8) 0.0076(10) 0.0230(9) 0.0013(8) 0.0430(12)
D2 0.0287(9) -0.0013(9) -0.0065(8) 0.0360(12) -0.0082(9) 0.0370(10)

loop_
_atom_type_symbol
_atom_type_number_in_cell
I 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 I2 O2'
_chemical_formula_weight         349.96
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I I 2.710(4) . 2_656 n
I O 2.7985(27) . 1_555 n
O I 2.7985(27) . 1_555 n
O C 1.4315(18) . 1_555 n
O C 1.4315(18) . -2_565 n
O D1 2.0336(15) . 1_555 n
O D1 2.0336(15) . -2_565 n
O D2 2.0661(20) . 1_555 n
O D2 2.0661(20) . -2_565 n
C O 1.4315(18) . 1_555 n
C C 1.5030(32) . 2_755 n
C D1 1.0921(20) . 1_555 n
C D2 1.0945(19) . 1_555 n
D1 O 2.0336(15) . 1_555 n
D1 C 1.0921(20) . 1_555 n
D1 D2 1.7897(23) . 1_555 n
D2 O 2.0661(20) . 1_555 n
D2 C 1.0945(19) . 1_555 n
D2 D1 1.7897(23) . 1_555 n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 111.03(19) 1_555 . -2_565 n
O C C 109.83(15) 1_555 . 2_755 n
O C D1 106.60(17) 1_555 . 1_555 n
O C D2 109.02(18) 1_555 . 1_555 n
C C D1 111.19(15) 2_755 . 1_555 n
C C D2 110.24(22) 2_755 . 1_555 n
D1 C D2 109.87(22) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_81_ISO_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904219'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_pd_block_id                     2018-08-25T19:17|81_ISO_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2018-08-25T19:17|81_ISO_H_01|WGM|hrpd
2018-08-25T19:17|81_ISO_H_02|WGM|hrpd

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    81

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   'dioxane-I2 - QOJKEF'
_cell_length_a                   10.14126(13)
_cell_length_b                   9.25723(12)
_cell_length_c                   4.33323(5)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0660(8)
_cell_angle_gamma                90.0
_cell_volume                     406.804(14)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      81
_diffrn_radiation_type           neutron
_exptl_crystal_colour            brown
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
I I 0.62549(21) 0.5 0.3936(5) 1.0 Uiso 0.0107(5) 4
O O 0.88609(24) 0.5 0.1820(5) 1.0 Uani 0.01875 4
C C 0.92685(17) 0.37246(19) 0.0204(4) 1.0 Uani 0.0196 8
D D1 0.89432(17) 0.28099(16) 0.1589(4) 1.0 Uani 0.03313 8
D D2 0.87783(18) 0.37012(18) -0.2057(4) 1.0 Uani 0.03648 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O 0.0239(15) 0.0 0.0000(14) 0.0153(13) 0.0 0.0171(15)
C 0.0195(8) -0.0067(9) 0.0016(8) 0.0163(8) -0.0022(8) 0.0230(9)
D1 0.0300(12) -0.0017(8) 0.0062(11) 0.0232(10) 0.0016(9) 0.0461(13)
D2 0.0320(10) -0.0022(9) -0.0081(9) 0.0377(13) -0.0078(10) 0.0398(10)

loop_
_atom_type_symbol
_atom_type_number_in_cell
I 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 I2 O2'
_chemical_formula_weight         349.96
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I I 2.708(4) . 2_656 n
I O 2.7985(29) . 1_555 n
O I 2.7985(29) . 1_555 n
O C 1.4337(18) . 1_555 n
O C 1.4337(18) . -2_565 n
O D1 2.0316(15) . 1_555 n
O D1 2.0316(15) . -2_565 n
O D2 2.0676(21) . 1_555 n
O D2 2.0676(21) . -2_565 n
C O 1.4337(18) . 1_555 n
C C 1.4944(34) . 2_755 n
C D1 1.0893(20) . 1_555 n
C D2 1.0986(20) . 1_555 n
D1 O 2.0316(15) . 1_555 n
D1 C 1.0893(20) . 1_555 n
D1 D2 1.7903(24) . 1_555 n
D2 O 2.0676(21) . 1_555 n
D2 C 1.0986(20) . 1_555 n
D2 D1 1.7903(24) . 1_555 n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 110.88(19) 1_555 . -2_565 n
O C C 110.16(16) 1_555 . 2_755 n
O C D1 106.47(17) 1_555 . 1_555 n
O C D2 108.74(19) 1_555 . 1_555 n
C C D1 111.51(16) 2_755 . 1_555 n
C C D2 110.04(23) 2_755 . 1_555 n
D1 C D2 109.83(23) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DIOXANE-I2-7KBT_ISO_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904212'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_pd_block_id                     
2018-08-25T17:55|DIOXANE-I2-7KBT_ISO_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2018-08-25T17:55|DIOXANE-I2-7KBT_ISO_H_01|WGM|hrpd
2018-08-25T17:55|DIOXANE-I2-7KBT_ISO_H_02|WGM|hrpd

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    7

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   'dioxane-I2 - QOJKEF'
_cell_length_a                   10.12174(15)
_cell_length_b                   9.23311(13)
_cell_length_c                   4.30928(6)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.2848(8)
_cell_angle_gamma                90.0
_cell_volume                     402.719(14)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      7
_diffrn_radiation_type           neutron
_exptl_crystal_colour            brown
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
I I 0.62553(21) 0.5 0.3930(5) 1.0 Uiso 0.0037(5) 4
O O 0.88558(22) 0.5 0.1839(5) 1.0 Uani 0.00919 4
C C 0.92605(16) 0.37259(19) 0.0203(4) 1.0 Uani 0.01054 8
D D1 0.89446(16) 0.27958(17) 0.1595(4) 1.0 Uani 0.0199 8
D D2 0.87679(17) 0.36996(18) -0.2070(4) 1.0 Uani 0.02467 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O 0.0096(14) 0.0 0.0008(12) 0.0075(13) 0.0 0.0105(14)
C 0.0095(8) -0.0035(8) -0.0007(7) 0.0097(8) -0.0014(8) 0.0124(8)
D1 0.0177(10) -0.0020(8) 0.0032(9) 0.0161(10) 0.0011(8) 0.0260(11)
D2 0.0204(9) -0.0024(9) -0.0046(8) 0.0267(12) -0.0057(9) 0.0269(10)

loop_
_atom_type_symbol
_atom_type_number_in_cell
I 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 I2 O2'
_chemical_formula_weight         349.96
_cell_formula_units_Z            2
# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I I 2.707(4) . 2_656 n
I O 2.7865(27) . 1_555 n
O I 2.7865(27) . 1_555 n
O C 1.4323(18) . 1_555 n
O C 1.4323(18) . -2_565 n
O D1 2.0399(16) . 1_555 n
O D1 2.0399(16) . -2_565 n
C O 1.4323(18) . 1_555 n
C C 1.5081(31) . 2_755 n
C D1 1.0963(21) . 1_555 n
C D2 1.0971(19) . 1_555 n
D1 O 2.0399(16) . 1_555 n
D1 C 1.0963(21) . 1_555 n
D1 D2 1.7947(22) . 1_555 n
D2 C 1.0971(19) . 1_555 n
D2 D1 1.7947(22) . 1_555 n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 110.43(18) 1_555 . -2_565 n
O C C 110.09(14) 1_555 . 2_755 n
O C D1 106.80(16) 1_555 . 1_555 n
O C D2 109.14(18) 1_555 . 1_555 n
C C D1 110.84(14) 2_755 . 1_555 n
C C D2 110.10(21) 2_755 . 1_555 n
D1 C D2 109.81(21) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BR110_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904206'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_BR110_phase_1       
;
PROBLEM: Short Inter HL..A Contact  Br       ..O        .       2.66 Ang.
RESPONSE: Halogen Bond
;
# Added during the CSD deposition process: Tuesday 19 March 2019 01:32 PM
# end Validation Reply Form


_pd_block_id                     2017-08-17T16:01|BR110_phase1|R_H_Jones||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    110

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/MantidAnalysis/Cycle_14_2/Jones/4 K/Dioxane-Br2 at 0GPa -'
_cell_length_a                   9.59169(9)
_cell_length_b                   8.96229(7)
_cell_length_c                   4.16147(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.7567(5)
_cell_angle_gamma                90.0
_cell_volume                     357.703(8)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      110
_diffrn_radiation_type           neutron
_exptl_crystal_colour            orange
_refine_ls_shift/su_max          0.05
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Br Br 0.11434(14) 0.0 0.10058(32) 1.0 Uani 0.017 4
O O 0.37653(18) 0.0 0.3160(4) 1.0 Uani 0.0187 4
C C 0.42138(14) 0.13133(13) 0.48224(34) 1.0 Uani 0.01918 8
D D1 0.37262(13) 0.13318(12) 0.71785(34) 1.0 Uani 0.03363 8
D D2 0.38640(15) 0.22616(12) 0.33765(33) 1.0 Uani 0.03762 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Br 0.0172(9) 0.0 -0.0038(8) 0.0101(7) 0.0 0.0236(9)
O 0.0148(11) 0.0 -0.0050(10) 0.0184(9) 0.0 0.0228(12)
C 0.0168(7) 0.0024(6) -0.0007(6) 0.0155(6) -0.0038(6) 0.0252(7)
D1 0.0271(8) 0.0046(6) 0.0037(6) 0.0322(9) -0.0067(7) 0.0417(9)
D2 0.0364(9) 0.0054(7) -0.0053(9) 0.0232(7) 0.0077(6) 0.0531(11)

loop_
_atom_type_symbol
_atom_type_number_in_cell
Br 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 Br2 O2'
_chemical_formula_weight         255.96
_cell_formula_units_Z            2


# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br Br 2.3374(25) . 2_555 n
Br O 2.6586(21) . 1_555 n
Br D1 3.1942(19) . 1_554 n
Br D1 3.1942(19) . -2_554 n
Br D2 3.0576(14) . 102_545 n
Br D2 3.0576(14) . -101_555 n
O Br 2.6586(21) . 1_555 n
O C 1.4287(15) . 1_555 n
O C 1.4287(15) . -2_555 n
O D1 2.7603(20) . 1_554 n
O D1 2.0554(18) . 1_555 n
O D1 2.6912(19) . 2_656 n
O D1 2.6912(19) . -1_656 n
O D1 2.7603(20) . -2_554 n
O D1 2.0554(18) . -2_555 n
O D2 2.0310(11) . 1_555 n
O D2 2.0310(11) . -2_555 n
C O 1.4287(15) . 1_555 n
C C 1.5134(27) . 2_656 n
C D1 1.0920(14) . 1_555 n
C D2 1.0916(14) . 1_555 n
D1 Br 3.1942(19) . 1_556 n
D1 O 2.0554(18) . 1_555 n
D1 O 2.7603(20) . 1_556 n
D1 O 2.6912(19) . 2_656 n
D1 C 1.0920(14) . 1_555 n
D2 Br 3.0576(14) . 102_555 n
D2 O 2.0310(11) . 1_555 n
D2 C 1.0916(14) . 1_555 n
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 110.94(16) 1_555 . -2_555 n
O C C 109.91(11) 1_555 . 2_656 n
O C D1 108.51(13) 1_555 . 1_555 n
O C D2 106.62(14) 1_555 . 1_555 n
C C D1 110.51(16) 2_656 . 1_555 n
C C D2 110.64(14) 2_656 . 1_555 n
D1 C D2 110.54(17) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DIOXANE-I2-50KBT_ISO_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904216'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_pd_block_id                     
2018-08-25T19:19|DIOXANE-I2-50KBT_ISO_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2018-08-25T19:19|DIOXANE-I2-50KBT_ISO_H_01|WGM|hrpd
2018-08-25T19:19|DIOXANE-I2-50KBT_ISO_H_02|WGM|hrpd

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    50

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   'dioxane-I2 - QOJKEF'
_cell_length_a                   10.12899(10)
_cell_length_b                   9.24234(9)
_cell_length_c                   4.31920(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.1903(5)
_cell_angle_gamma                90.0
_cell_volume                     404.343(10)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      50
_diffrn_radiation_type           neutron
_exptl_crystal_colour            brown
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
I I 0.62537(15) 0.5 0.39309(32) 1.0 Uiso 0.0044(4) 4
O O 0.88589(16) 0.5 0.18328(34) 1.0 Uani 0.0114 4
C C 0.92617(12) 0.37236(13) 0.02029(29) 1.0 Uani 0.01242 8
D D1 0.89407(12) 0.27994(12) 0.15943(28) 1.0 Uani 0.02339 8
D D2 0.87710(12) 0.37035(12) -0.20711(28) 1.0 Uani 0.02679 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O 0.0165(10) 0.0 -0.0008(9) 0.0074(9) 0.0 0.0102(10)
C 0.0121(6) -0.0036(6) 0.0009(5) 0.0103(6) -0.0022(5) 0.0149(6)
D1 0.0221(8) -0.0006(6) 0.0050(7) 0.0170(7) 0.0016(6) 0.0310(8)
D2 0.0237(7) -0.0019(6) -0.0060(6) 0.0293(9) -0.0049(6) 0.0274(7)

loop_
_atom_type_symbol
_atom_type_number_in_cell
I 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 I2 O2'
_chemical_formula_weight         349.96
_cell_formula_units_Z            2
# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I I 2.7053(28) . 2_656 n
I O 2.7930(19) . 1_555 n
O I 2.7930(19) . 1_555 n
O C 1.4338(13) . 1_555 n
O C 1.4338(13) . -2_565 n
O D1 2.0382(11) . 1_555 n
O D1 2.0382(11) . -2_565 n
C O 1.4338(13) . 1_555 n
C C 1.5064(23) . 2_755 n
C D1 1.0944(14) . 1_555 n
C D2 1.0995(14) . 1_555 n
D1 O 2.0382(11) . 1_555 n
D1 C 1.0944(14) . 1_555 n
D1 D2 1.7979(16) . 1_555 n
D2 C 1.0995(14) . 1_555 n
D2 D1 1.7979(16) . 1_555 n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 110.73(13) 1_555 . -2_565 n
O C C 109.96(11) 1_555 . 2_755 n
O C D1 106.68(12) 1_555 . 1_555 n
O C D2 108.90(13) 1_555 . 1_555 n
C C D1 111.15(11) 2_755 . 1_555 n
C C D2 110.00(15) 2_755 . 1_555 n
D1 C D2 110.07(16) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BR136_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904209'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_BR136_phase_1       
;
PROBLEM: Short Inter HL..A Contact  Br       ..O        .       2.67 Ang.
RESPONSE: Halogen Bond
;
# Added during the CSD deposition process: Tuesday 19 March 2019 01:32 PM
# end Validation Reply Form


_pd_block_id                     2017-08-17T16:13|BR136_phase1|R_H_Jones||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    136

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/MantidAnalysis/Cycle_14_2/Jones/4 K/Dioxane-Br2 at 0GPa -'
_cell_length_a                   9.60713(9)
_cell_length_b                   8.97966(8)
_cell_length_c                   4.17813(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.9116(5)
_cell_angle_gamma                90.0
_cell_volume                     360.397(9)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      136
_diffrn_radiation_type           neutron
_exptl_crystal_colour            orange
_refine_ls_shift/su_max          0.03
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Br Br 0.11386(15) 0.0 0.09967(33) 1.0 Uani 0.02104 4
O O 0.37663(19) 0.0 0.3163(4) 1.0 Uani 0.02207 4
C C 0.42178(16) 0.13091(14) 0.4810(4) 1.0 Uani 0.02607 8
D D1 0.37327(14) 0.13326(13) 0.7152(4) 1.0 Uani 0.04015 8
D D2 0.38688(16) 0.22593(14) 0.3377(4) 1.0 Uani 0.04645 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Br 0.0184(9) 0.0 -0.0029(8) 0.0179(8) 0.0 0.0268(10)
O 0.0134(11) 0.0 -0.0040(11) 0.0249(10) 0.0 0.0278(14)
C 0.0225(8) 0.0043(6) -0.0019(7) 0.0219(7) -0.0029(7) 0.0337(8)
D1 0.0299(9) 0.0056(6) 0.0041(7) 0.0399(10) -0.0077(9) 0.0507(10)
D2 0.0419(10) 0.0105(7) -0.0076(10) 0.0302(8) 0.0067(7) 0.0670(14)

loop_
_atom_type_symbol
_atom_type_number_in_cell
Br 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 Br2 O2'
_chemical_formula_weight         255.96
_cell_formula_units_Z            2


# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br Br 2.3284(26) . 2_555 n
Br O 2.6683(21) . 1_555 n
Br D1 3.2171(21) . 1_554 n
Br D1 3.2171(21) . -2_554 n
Br D2 3.0652(16) . 102_545 n
Br D2 3.0652(16) . -101_555 n
O Br 2.6683(21) . 1_555 n
O C 1.4262(16) . 1_555 n
O C 2.4078(20) . 2_656 n
O C 2.4078(20) . -1_656 n
O C 1.4262(16) . -2_555 n
O D1 2.7817(22) . 1_554 n
O D1 2.0524(19) . 1_555 n
O D1 2.6894(20) . 2_656 n
O D1 2.6894(20) . -1_656 n
O D1 2.7817(22) . -2_554 n
O D1 2.0524(19) . -2_555 n
O D2 2.0331(12) . 1_555 n
O D2 2.0331(12) . -2_555 n
C O 1.4262(16) . 1_555 n
C O 2.4078(20) . 2_656 n
C C 1.5089(30) . 2_656 n
C D1 1.0908(16) . 1_555 n
C D2 1.0921(15) . 1_555 n
D1 Br 3.2171(21) . 1_556 n
D1 O 2.0524(19) . 1_555 n
D1 O 2.7817(22) . 1_556 n
D1 O 2.6894(20) . 2_656 n
D1 C 1.0908(16) . 1_555 n
D2 Br 3.0652(16) . 102_555 n
D2 C 1.0921(15) . 1_555 n


loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 111.03(16) 1_555 . -2_555 n
O C C 110.21(11) 1_555 . 2_656 n
O C D1 108.53(14) 1_555 . 1_555 n
O C D2 106.92(15) 1_555 . 1_555 n
C C D1 110.17(18) 2_656 . 1_555 n
C C D2 110.74(15) 2_656 . 1_555 n
D1 C D2 110.18(19) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DIOXANE-I2-37KBT_ISO_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904215'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_pd_block_id                     
2018-08-25T19:11|DIOXANE-I2-37KBT_ISO_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2018-08-25T19:11|DIOXANE-I2-37KBT_ISO_H_01|WGM|hrpd
2018-08-25T19:11|DIOXANE-I2-37KBT_ISO_H_02|WGM|hrpd

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    37

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   'dioxane-I2 - QOJKEF'
_cell_length_a                   10.12562(15)
_cell_length_b                   9.23808(13)
_cell_length_c                   4.31498(6)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.2286(8)
_cell_angle_gamma                90.0
_cell_volume                     403.626(15)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      37
_diffrn_radiation_type           neutron
_exptl_crystal_colour            brown
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
I I 0.62542(22) 0.5 0.3924(5) 1.0 Uiso 0.0076(6) 4
O O 0.88641(25) 0.5 0.1831(5) 1.0 Uani 0.01439 4
C C 0.92597(18) 0.37211(19) 0.0204(4) 1.0 Uani 0.01431 8
D D1 0.89367(17) 0.27964(18) 0.1598(4) 1.0 Uani 0.0245 8
D D2 0.87746(18) 0.36993(19) -0.2069(4) 1.0 Uani 0.0293 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O 0.0169(15) 0.0 -0.0030(14) 0.0112(14) 0.0 0.0151(15)
C 0.0147(9) -0.0030(9) 0.0011(8) 0.0118(9) -0.0017(8) 0.0164(9)
D1 0.0215(11) 0.0001(9) 0.0052(10) 0.0205(10) 0.0004(9) 0.0315(12)
D2 0.0233(10) -0.0019(9) -0.0048(9) 0.0328(13) -0.0054(10) 0.0317(11)

loop_
_atom_type_symbol
_atom_type_number_in_cell
I 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 I2 O2'
_chemical_formula_weight         349.96
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I I 2.708(4) . 2_656 n
I O 2.7961(29) . 1_555 n
O I 2.7961(29) . 1_555 n
O C 1.4324(19) . 1_555 n
O C 1.4324(19) . -2_565 n
O D1 2.0395(16) . 1_555 n
O D1 2.0395(16) . -2_565 n
O D2 2.0696(22) . 1_555 n
O D2 2.0696(22) . -2_565 n
C O 1.4324(19) . 1_555 n
C C 1.5101(35) . 2_755 n
C D1 1.0956(22) . 1_555 n
C D2 1.0953(21) . 1_555 n
D1 O 2.0395(16) . 1_555 n
D1 C 1.0956(22) . 1_555 n
D1 D2 1.7958(24) . 1_555 n
D2 O 2.0696(22) . 1_555 n
D2 C 1.0953(21) . 1_555 n
D2 D1 1.7958(24) . 1_555 n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 111.14(20) 1_555 . -2_565 n
O C C 109.68(16) 1_555 . 2_755 n
O C D1 106.80(17) 1_555 . 1_555 n
O C D2 109.20(19) 1_555 . 1_555 n
C C D1 111.26(16) 2_755 . 1_555 n
C C D2 109.74(23) 2_755 . 1_555 n
D1 C D2 110.10(23) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BR78_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904203'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_BR78_phase_1        
;
PROBLEM: Short Inter HL..A Contact  Br       ..O        .       2.66 Ang.
RESPONSE: Halogen Bond
;
# Added during the CSD deposition process: Tuesday 19 March 2019 01:32 PM
# end Validation Reply Form


_pd_block_id                     2017-08-17T15:50|BR78_phase1|R_H_Jones||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    78

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/MantidAnalysis/Cycle_14_2/Jones/4 K/Dioxane-Br2 at 0GPa -'
_cell_length_a                   9.57774(8)
_cell_length_b                   8.94675(7)
_cell_length_c                   4.146050(35)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.6103(5)
_cell_angle_gamma                90.0
_cell_volume                     355.253(8)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      78
_diffrn_radiation_type           neutron
_exptl_crystal_colour            orange
_refine_ls_shift/su_max          0.05
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Br Br 0.11418(13) 0.0 0.10108(30) 1.0 Uani 0.01333 4
O O 0.37646(17) 0.0 0.3157(4) 1.0 Uani 0.01389 4
C C 0.42110(12) 0.13155(11) 0.48264(31) 1.0 Uani 0.01513 8
D D1 0.37201(12) 0.13335(11) 0.71973(30) 1.0 Uani 0.02842 8
D D2 0.38633(14) 0.22654(11) 0.33787(30) 1.0 Uani 0.03183 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Br 0.0138(8) 0.0 -0.0043(7) 0.0085(6) 0.0 0.0175(8)
O 0.0118(10) 0.0 -0.0027(8) 0.0129(8) 0.0 0.0169(11)
C 0.0140(6) 0.0017(5) -0.0018(5) 0.0116(6) -0.0019(5) 0.0198(7)
D1 0.0236(7) 0.0023(5) 0.0024(6) 0.0288(8) -0.0047(6) 0.0330(8)
D2 0.0313(8) 0.0042(6) -0.0049(8) 0.0201(6) 0.0050(6) 0.0440(10)

loop_
_atom_type_symbol
_atom_type_number_in_cell
Br 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C2 D4 Br O'
_chemical_formula_weight         127.98
_cell_formula_units_Z            4

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br Br 2.3338(24) . 2_555 n
Br O 2.6560(19) . 1_555 n
Br D1 3.1788(18) . 1_554 n
Br D1 3.1788(18) . -2_554 n
Br D2 3.0492(13) . 102_545 n
Br D2 3.0492(13) . -101_555 n
O Br 2.6560(19) . 1_555 n
O C 1.4286(14) . 1_555 n
O C 2.4103(17) . 2_656 n
O C 2.4103(17) . -1_656 n
O C 1.4286(14) . -2_555 n
O D1 2.7436(18) . 1_554 n
O D1 2.0575(16) . 1_555 n
O D1 2.6937(18) . 2_656 n
O D1 2.6937(18) . -1_656 n
O D1 2.7436(18) . -2_554 n
O D1 2.0575(16) . -2_555 n
O D2 2.0310(10) . 1_555 n
O D2 2.0310(10) . -2_555 n
C O 1.4286(14) . 1_555 n
C O 2.4103(17) . 2_656 n
C C 1.5168(23) . 2_656 n
C D1 1.0942(13) . 1_555 n
C D1 2.1601(19) . 2_656 n
C D2 1.0905(13) . 1_555 n
C D2 2.1561(16) . 2_656 n
D1 Br 3.1788(18) . 1_556 n
D1 O 2.0575(16) . 1_555 n
D1 O 2.7436(18) . 1_556 n
D1 O 2.6937(18) . 2_656 n
D1 C 1.0942(13) . 1_555 n
D1 C 2.1601(19) . 2_656 n
D1 D1 2.3860(19) . -2_555 n
D1 D2 1.7959(17) . 1_555 n
D1 D2 2.6971(18) . 1_556 n
D1 D2 2.4741(16) . 2_656 n
D2 Br 3.0492(13) . 102_555 n
D2 O 2.0310(10) . 1_555 n
D2 C 1.0905(13) . 1_555 n
D2 C 2.1561(16) . 2_656 n
D2 D1 2.6971(18) . 1_554 n
D2 D1 1.7959(17) . 1_555 n
D2 D1 2.4741(16) . 2_656 n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 110.94(14) 1_555 . -2_555 n
O C C 109.80(9) 1_555 . 2_656 n
O C D1 108.56(12) 1_555 . 1_555 n
O C D2 106.69(13) 1_555 . 1_555 n
C C D1 110.61(15) 2_656 . 1_555 n
C C D2 110.51(12) 2_656 . 1_555 n
D1 C D2 110.58(15) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BR126_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904208'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_BR126_phase_1       
;
PROBLEM: Short Inter HL..A Contact  Br       ..O        .       2.67 Ang.
RESPONSE: Halogen Bond
;
# Added during the CSD deposition process: Tuesday 19 March 2019 01:32 PM
# end Validation Reply Form


_pd_block_id                     2017-08-17T16:11|BR126_phase1|R_H_Jones||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    126

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/MantidAnalysis/Cycle_14_2/Jones/4 K/Dioxane-Br2 at 0GPa -'
_cell_length_a                   9.60183(9)
_cell_length_b                   8.97363(8)
_cell_length_c                   4.17252(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.8583(5)
_cell_angle_gamma                90.0
_cell_volume                     359.477(9)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      126
_diffrn_radiation_type           neutron
_exptl_crystal_colour            orange
_refine_ls_shift/su_max          0.06
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Br Br 0.11411(15) 0.0 0.09946(34) 1.0 Uani 0.01979 4
O O 0.37668(19) 0.0 0.3166(4) 1.0 Uani 0.02087 4
C C 0.42144(15) 0.13097(14) 0.4816(4) 1.0 Uani 0.02228 8
D D1 0.37280(14) 0.13281(13) 0.7163(4) 1.0 Uani 0.03779 8
D D2 0.38643(16) 0.22575(13) 0.3380(4) 1.0 Uani 0.04272 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Br 0.0192(9) 0.0 -0.0039(8) 0.0136(7) 0.0 0.0264(10)
O 0.0163(12) 0.0 -0.0032(11) 0.0226(10) 0.0 0.0236(13)
C 0.0189(8) 0.0026(6) -0.0026(7) 0.0183(7) -0.0038(7) 0.0296(8)
D1 0.0298(9) 0.0055(6) 0.0043(7) 0.0367(10) -0.0080(8) 0.0470(10)
D2 0.0388(10) 0.0062(7) -0.0043(10) 0.0260(8) 0.0084(7) 0.0633(13)

loop_
_atom_type_symbol
_atom_type_number_in_cell
Br 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 Br2 O2'
_chemical_formula_weight         255.96
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br Br 2.3316(26) . 2_555 n
Br O 2.6663(22) . 1_555 n
Br D1 3.2040(21) . 1_554 n
Br D1 3.2040(21) . -2_554 n
Br D2 3.0640(16) . 102_545 n
Br D2 3.0640(16) . -101_555 n
O Br 2.6663(22) . 1_555 n
O C 1.4251(16) . 1_555 n
O C 1.4251(16) . -2_555 n
O D1 2.7739(22) . 1_554 n
O D1 2.0504(19) . 1_555 n
O D1 2.6898(20) . 2_656 n
O D1 2.6898(20) . -1_656 n
O D1 2.7739(22) . -2_554 n
O D1 2.0504(19) . -2_555 n
O D2 2.0299(12) . 1_555 n
O D2 2.0299(12) . -2_555 n
C O 1.4251(16) . 1_555 n
C C 1.5141(29) . 2_656 n
C D1 1.0913(15) . 1_555 n
C D2 1.0905(15) . 1_555 n
D1 Br 3.2040(21) . 1_556 n
D1 O 2.0504(19) . 1_555 n
D1 O 2.7739(22) . 1_556 n
D1 O 2.6898(20) . 2_656 n
D1 C 1.0913(15) . 1_555 n
D2 Br 3.0640(16) . 102_555 n
D2 O 2.0299(12) . 1_555 n
D2 C 1.0905(15) . 1_555 n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 111.12(17) 1_555 . -2_555 n
O C C 109.99(11) 1_555 . 2_656 n
O C D1 108.41(14) 1_555 . 1_555 n
O C D2 106.84(15) 1_555 . 1_555 n
C C D1 110.37(17) 2_656 . 1_555 n
C C D2 110.75(15) 2_656 . 1_555 n
D1 C D2 110.40(19) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DIOXANE-I2-17KBT_ISO_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904213'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_pd_block_id                     
2018-08-25T19:04|DIOXANE-I2-17KBT_ISO_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2018-08-25T19:04|DIOXANE-I2-17KBT_ISO_H_01|WGM|hrpd
2018-08-25T19:04|DIOXANE-I2-17KBT_ISO_H_02|WGM|hrpd

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    17

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   'dioxane-I2 - QOJKEF'
_cell_length_a                   10.12218(15)
_cell_length_b                   9.23364(13)
_cell_length_c                   4.31009(6)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.2740(8)
_cell_angle_gamma                90.0
_cell_volume                     402.836(14)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      17
_diffrn_radiation_type           neutron
_exptl_crystal_colour            brown
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
I I 0.62555(21) 0.5 0.3922(5) 1.0 Uiso 0.0055(5) 4
O O 0.88582(23) 0.5 0.1835(5) 1.0 Uani 0.01054 4
C C 0.92590(16) 0.37242(18) 0.0205(4) 1.0 Uani 0.01045 8
D D1 0.89402(16) 0.27957(17) 0.1592(4) 1.0 Uani 0.02124 8
D D2 0.87707(17) 0.37017(18) -0.2073(4) 1.0 Uani 0.02478 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O 0.0112(14) 0.0 -0.0006(12) 0.0092(14) 0.0 0.0112(14)
C 0.0117(8) -0.0041(8) 0.0007(7) 0.0074(8) -0.0021(8) 0.0123(8)
D1 0.0179(10) -0.0002(8) 0.0050(9) 0.0171(10) 0.0017(8) 0.0287(11)
D2 0.0208(9) -0.0017(9) -0.0038(8) 0.0290(13) -0.0047(9) 0.0245(10)

loop_
_atom_type_symbol
_atom_type_number_in_cell
I 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 I2 O2'
_chemical_formula_weight         349.96
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I I 2.710(4) . 2_656 n
I O 2.7878(27) . 1_555 n
O I 2.7878(27) . 1_555 n
O C 1.4315(18) . 1_555 n
O C 1.4315(18) . -2_565 n
O D1 2.0398(16) . 1_555 n
O D1 2.0398(16) . -2_565 n
O D2 2.0691(21) . 1_555 n
O D2 2.0691(21) . -2_565 n
C O 1.4315(18) . 1_555 n
C C 1.5114(31) . 2_755 n
C D1 1.0946(20) . 1_555 n
C D2 1.0970(19) . 1_555 n
D1 O 2.0398(16) . 1_555 n
D1 C 1.0946(20) . 1_555 n
D1 D2 1.7947(22) . 1_555 n
D2 O 2.0691(21) . 1_555 n
D2 C 1.0970(19) . 1_555 n
D2 D1 1.7947(22) . 1_555 n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 110.76(18) 1_555 . -2_565 n
O C C 109.94(14) 1_555 . 2_755 n
O C D1 106.94(16) 1_555 . 1_555 n
O C D2 109.11(18) 1_555 . 1_555 n
C C D1 111.05(14) 2_755 . 1_555 n
C C D2 109.80(21) 2_755 . 1_555 n
D1 C D2 109.94(21) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BR118_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904207'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT431_BR118_phase_1       
;
PROBLEM: Short Inter HL..A Contact  Br       ..O        .       2.66 Ang.
RESPONSE: Halogen Bond
;
# Added during the CSD deposition process: Tuesday 19 March 2019 01:32 PM
# end Validation Reply Form


_pd_block_id                     2017-08-17T16:03|BR118_phase1|R_H_Jones||

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    118

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/MantidAnalysis/Cycle_14_2/Jones/4 K/Dioxane-Br2 at 0GPa -'
_cell_length_a                   9.59676(9)
_cell_length_b                   8.96799(7)
_cell_length_c                   4.16692(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.8062(5)
_cell_angle_gamma                90.0
_cell_volume                     358.585(8)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      118
_diffrn_radiation_type           neutron
_exptl_crystal_colour            orange
_refine_ls_shift/su_max          0.04
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Br Br 0.11431(14) 0.0 0.10028(32) 1.0 Uani 0.01845 4
O O 0.37634(18) 0.0 0.3167(4) 1.0 Uani 0.01893 4
C C 0.42146(14) 0.13121(13) 0.48202(35) 1.0 Uani 0.0204 8
D D1 0.37275(13) 0.13292(12) 0.7172(4) 1.0 Uani 0.03635 8
D D2 0.38641(15) 0.22593(12) 0.33769(34) 1.0 Uani 0.04019 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Br 0.0175(9) 0.0 -0.0042(8) 0.0117(7) 0.0 0.0260(10)
O 0.0144(11) 0.0 -0.0042(10) 0.0189(9) 0.0 0.0233(12)
C 0.0180(7) 0.0021(6) -0.0024(6) 0.0162(6) -0.0041(6) 0.0269(7)
D1 0.0303(8) 0.0046(6) 0.0029(7) 0.0341(9) -0.0072(8) 0.0447(9)
D2 0.0374(9) 0.0069(7) -0.0046(9) 0.0248(7) 0.0077(7) 0.0582(12)

loop_
_atom_type_symbol
_atom_type_number_in_cell
Br 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 Br2 O2'
_chemical_formula_weight         255.96
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br Br 2.3368(25) . 2_555 n
Br O 2.6594(21) . 1_555 n
Br D1 3.1988(20) . 1_554 n
Br D1 3.1988(20) . -2_554 n
Br D2 3.0612(15) . 102_545 n
Br D2 3.0612(15) . -101_555 n
O Br 2.6594(21) . 1_555 n
O C 1.4278(15) . 1_555 n
O C 1.4278(15) . -2_555 n
O D1 2.7677(21) . 1_554 n
O D1 2.0515(18) . 1_555 n
O D1 2.6923(19) . 2_656 n
O D1 2.6923(19) . -1_656 n
O D1 2.7677(21) . -2_554 n
O D1 2.0515(18) . -2_555 n
O D2 2.0303(11) . 1_555 n
O D2 2.0303(11) . -2_555 n
C O 1.4278(15) . 1_555 n
C C 1.5127(27) . 2_656 n
C D1 1.0917(15) . 1_555 n
C D2 1.0912(14) . 1_555 n
D1 Br 3.1988(20) . 1_556 n
D1 O 2.0515(18) . 1_555 n
D1 O 2.7677(21) . 1_556 n
D1 O 2.6923(19) . 2_656 n
D1 C 1.0917(15) . 1_555 n
D2 Br 3.0612(15) . 102_555 n
D2 O 2.0303(11) . 1_555 n
D2 C 1.0912(14) . 1_555 n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 111.01(16) 1_555 . -2_555 n
O C C 110.05(11) 1_555 . 2_656 n
O C D1 108.29(13) 1_555 . 1_555 n
O C D2 106.65(14) 1_555 . 1_555 n
C C D1 110.48(16) 2_656 . 1_555 n
C C D2 110.71(14) 2_656 . 1_555 n
D1 C D2 110.56(18) 1_555 . 1_555 n
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_T2_ISO_phase_1
_database_code_depnum_ccdc_archive 'CCDC 1904211'
loop_
_audit_author_name
_audit_author_address
'Richard H Jones'
;Keele University
United Kingdom
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-07-23 downloaded from the CCDC.
;

_pd_block_id                     2018-08-25T17:54|T2_ISO_phase1|WGM||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2018-08-25T17:54|T2_ISO_H_01|WGM|hrpd
2018-08-25T17:54|T2_ISO_H_02|WGM|hrpd

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    4.2

_cell_special_details            ?

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   'dioxane-I2 - QOJKEF'
_cell_length_a                   10.12152(10)
_cell_length_b                   9.23286(8)
_cell_length_c                   4.30911(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.2856(5)
_cell_angle_gamma                90.0
_cell_volume                     402.685(9)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_diffrn_measurement_device_type  HRPD
_diffrn_ambient_temperature      4.2
_diffrn_radiation_type           neutron
_exptl_crystal_colour            brown
_refine_ls_shift/su_max          0.06
_refine_ls_shift/su_mean         0.00
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y,-z
-1 -x,-y,-z
-2 +x,-y,+z
101 +x+1/2,+y+1/2,+z
102 -x+1/2,+y+1/2,-z
-101 -x+1/2,-y+1/2,-z
-102 +x+1/2,-y+1/2,+z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
I I 0.62562(13) 0.5 0.39275(29) 1.0 Uiso 0.0017(4) 4
O O 0.88568(14) 0.5 0.18404(31) 1.0 Uani 0.00751 4
C C 0.92597(10) 0.37226(11) 0.02025(25) 1.0 Uani 0.00854 8
D D1 0.89407(10) 0.27941(11) 0.15999(24) 1.0 Uani 0.01823 8
D D2 0.87680(10) 0.37043(11) -0.20774(24) 1.0 Uani 0.02162 8

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
O 0.0111(9) 0.0 0.0002(8) 0.0034(9) 0.0 0.0080(9)
C 0.0078(5) -0.0017(5) -0.0004(5) 0.0067(5) -0.0018(5) 0.0111(6)
D1 0.0185(7) -0.0010(5) 0.0045(6) 0.0142(6) 0.0007(5) 0.0220(8)
D2 0.0191(6) -0.0016(5) -0.0055(5) 0.0240(8) -0.0042(5) 0.0217(7)

loop_
_atom_type_symbol
_atom_type_number_in_cell
I 4.0
O 4.0
C 8.0
D 16.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C4 D8 I2 O2'
_chemical_formula_weight         349.96
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I I 2.7100(26) . 2_656 n
I O 2.7858(17) . 1_555 n
O I 2.7858(17) . 1_555 n
O C 1.4347(12) . 1_555 n
O C 1.4347(12) . -2_565 n
O D1 2.0411(10) . 1_555 n
O D1 2.0411(10) . -2_565 n
C O 1.4347(12) . 1_555 n
C C 1.5096(19) . 2_755 n
C D1 1.0971(13) . 1_555 n
C D2 1.0992(12) . 1_555 n
D1 O 2.0411(10) . 1_555 n
D1 C 1.0971(13) . 1_555 n
D1 D2 1.8013(14) . 1_555 n
D2 C 1.0992(12) . 1_555 n
D2 D1 1.8013(14) . 1_555 n

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C O C 110.58(11) 1_555 . -2_565 n
O C C 109.98(9) 1_555 . 2_755 n
O C D1 106.69(10) 1_555 . 1_555 n
O C D2 108.89(11) 1_555 . 1_555 n
C C D1 111.01(9) 2_755 . 1_555 n
C C D2 110.00(13) 2_755 . 1_555 n
D1 C D2 110.20(13) 1_555 . 1_555 n
