# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'M. Weller'
_publ_contact_author_address     
;
Department of Chemistry
The University of Southampton
Southampton
SO9 5NH
UNITED KINGDOM
;

_publ_contact_author_email       MTW@SOTON.AC.UK

_publ_section_title              
;
Structural Observation of Photochromism
;
loop_
_publ_author_name
'M. Weller'
'J. A. Armstrong'

# Attachment 'HACK30MINS2.cif.txt'

data_HACK30MINS2_publ
_database_code_depnum_ccdc_archive 'CCDC 293403'

_pd_block_id                     
2005-12-13T14:40|HACK30MINS2|Mark_Weller|Overall

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2005-12-13T14:40
_audit_author_name               'Mark Weller'
_audit_update_record             
; 2005-12-13T14:40 Initial CIF as created by GSAS2CIF
;

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
# Rietveld study, this information should be moved into the phase
# blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min. The pressure at which the sample was
# prepared is in kPa. The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  ? # use ICDD colour descriptions
#data_HACK30MINS2_overall

_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     34
_refine_ls_goodness_of_fit_all   7.18
_refine_ls_number_restraints     0
_refine_ls_matrix_type           full

# pointers to the phase blocks
loop_
_pd_phase_block_id
2005-12-13T14:40|HACK30MINS2_phase1|Mark_Weller||
# pointers to the diffraction patterns
loop_
_pd_block_diffractogram_id
?

# Information for phase 1
#data_HACK30MINS2_phase_1

#_pd_block_id
#2005-12-13T14:40|HACK30MINS2_phase1|Mark_Weller||

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

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            'white hackmanite'
_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    ?

_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                   'white hackmanite'
_cell_length_a                   8.88461(5)
_cell_length_b                   8.88461
_cell_length_c                   8.88461
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     701.318(15)
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P -4 3 n'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 +z,+x,+y
3 +y,+z,+x
4 +y+1/2,-x+1/2,-z+1/2
5 -z+1/2,+y+1/2,-x+1/2
6 -x+1/2,-z+1/2,+y+1/2
7 -x,-y,+z
8 -z,+x,-y
9 -y,-z,+x
10 +x,-y,-z
11 +z,-x,-y
12 -y,+z,-x
13 -y+1/2,+x+1/2,-z+1/2
14 -z+1/2,-y+1/2,+x+1/2
15 +x+1/2,-z+1/2,-y+1/2
16 +x+1/2,+z+1/2,+y+1/2
17 +y+1/2,+x+1/2,+z+1/2
18 +z+1/2,+y+1/2,+x+1/2
19 +y,-z,-x
20 -y+1/2,-x+1/2,+z+1/2
21 +z+1/2,-y+1/2,-x+1/2
22 -x+1/2,+z+1/2,-y+1/2
23 -x,+y,-z
24 -z,-x,+y

# 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
Na NA1 0.17807(4) 0.17807(4) 0.17807(4) 1.0 Uani 0.01979 8
Cl CL2 0.0 0.0 0.0 1.002(5) Uiso 0.0273(4) 2
Si SI3 0.25 0.5 0.0 1.0 Uiso 0.0067(6) 6
Al AL4 0.25 0.0 0.5 1.0 Uiso 0.0041(6) 6
O O5 0.14022(4) 0.14915(4) 0.43863(3) 1.0 Uani 0.01143 24

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
NA1 0.0197(5) 0.0014(5) 0.0014(5) 0.0197(5) 0.0014(5) 0.0197(5)
O5 0.0091(7) 0.0051(3) 0.0035(5) 0.0141(5) -0.0014(5) 0.0111(4)

loop_
_atom_type_symbol
_atom_type_number_in_cell
Na 8.0
Cl 2.003
Si 6.0
Al 6.0
O_ 24.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'Al3 Cl1.00 Na4 O12 Si3'
_chemical_formula_weight         484.66
_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
NA1 CL2 2.7403(8) . 1_555 N
NA1 SI3 3.3305(5) . 1_555 N
NA1 SI3 3.3305(5) . 2_555 N
NA1 SI3 3.3305(5) . 3_555 N
NA1 AL4 3.3305(5) . 1_555 N
NA1 AL4 3.3305(5) . 2_555 N
NA1 AL4 3.3305(5) . 3_555 N
NA1 O5 2.3533(4) . 1_555 N
NA1 O5 2.3533(4) . 2_555 N
NA1 O5 2.3533(4) . 3_555 N
NA1 O5 3.0803(3) . 20_554 N
NA1 O5 3.0803(3) . 21_455 N
NA1 O5 3.0803(3) . 22_545 N
CL2 NA1 2.7403(8) . 1_555 N
CL2 NA1 2.7403(8) . 7_555 N
CL2 NA1 2.7403(8) . 8_555 N
CL2 NA1 2.7403(8) . 10_555 N
SI3 NA1 3.3305(5) . 1_555 N
SI3 NA1 3.3305(5) . 5_555 N
SI3 NA1 3.3305(5) . 6_554 N
SI3 NA1 3.3305(5) . 10_565 N
SI3 O5 1.6286(3) . 3_555 N
SI3 O5 1.6286(5) . 13_555 N
SI3 O5 1.6286(5) . 19_565 N
SI3 O5 1.6286(5) . 20_554 N
AL4 NA1 3.3305(5) . 1_555 N
AL4 NA1 3.3305(5) . 5_545 N
AL4 NA1 3.3305(5) . 6_555 N
AL4 NA1 3.3305(5) . 10_556 N
AL4 O5 1.7334(3) . 1_555 N
AL4 O5 1.7334(3) . 6_555 N
AL4 O5 1.7334(3) . 10_556 N
AL4 O5 1.7334(3) . 22_545 N
O5 NA1 2.3533(4) . 1_555 N
O5 NA1 3.0803(3) . 6_555 N
O5 SI3 1.6286(3) . 2_555 N
O5 AL4 1.7334(3) . 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
CL2 NA1 AL4 109.41(5) 1_555 . 1_555 N
CL2 NA1 AL4 109.41(5) 1_555 . 2_555 N
CL2 NA1 AL4 109.41(5) 1_555 . 3_555 N
CL2 NA1 O5 114.99(8) 1_555 . 1_555 N
CL2 NA1 O5 114.99(8) 1_555 . 2_555 N
CL2 NA1 O5 114.99(8) 1_555 . 3_555 N
AL4 NA1 AL4 109.53(5) 1_555 . 2_555 N
AL4 NA1 AL4 109.53(5) 1_555 . 3_555 N
AL4 NA1 O5 29.629(32) 1_555 . 1_555 N
AL4 NA1 O5 80.63(5) 1_555 . 2_555 N
AL4 NA1 O5 127.66(10) 1_555 . 3_555 N
AL4 NA1 AL4 109.53(5) 2_555 . 3_555 N
AL4 NA1 O5 127.66(10) 2_555 . 1_555 N
AL4 NA1 O5 29.629(32) 2_555 . 2_555 N
AL4 NA1 O5 80.63(5) 2_555 . 3_555 N
AL4 NA1 O5 80.63(5) 3_555 . 1_555 N
AL4 NA1 O5 127.66(10) 3_555 . 2_555 N
AL4 NA1 O5 29.629(32) 3_555 . 3_555 N
O5 NA1 O5 103.44(9) 1_555 . 2_555 N
O5 NA1 O5 103.44(9) 1_555 . 3_555 N
O5 NA1 O5 103.44(9) 2_555 . 3_555 N
NA1 CL2 NA1 109.4712(13) 1_555 . 7_555 N
NA1 CL2 NA1 109.4712(6) 1_555 . 8_555 N
NA1 CL2 NA1 109.4712(6) 1_555 . 10_555 N
NA1 CL2 NA1 109.4712(6) 7_555 . 8_555 N
NA1 CL2 NA1 109.4712(6) 7_555 . 10_555 N
NA1 CL2 NA1 109.4712(13) 8_555 . 10_555 N
O5 SI3 O5 107.62(4) 3_555 . 13_555 N
O5 SI3 O5 113.24(9) 3_555 . 19_565 N
O5 SI3 O5 107.62(4) 3_555 . 20_554 N
O5 SI3 O5 107.62(4) 13_555 . 19_565 N
O5 SI3 O5 113.24(9) 13_555 . 20_554 N
O5 SI3 O5 107.62(4) 19_565 . 20_554 N
NA1 AL4 NA1 92.110(10) 1_555 . 5_545 N
NA1 AL4 NA1 92.110(10) 1_555 . 6_555 N
NA1 AL4 NA1 157.87(5) 1_555 . 10_556 N
NA1 AL4 O5 42.16(4) 1_555 . 1_555 N
NA1 AL4 O5 127.96(6) 1_555 . 6_555 N
NA1 AL4 O5 121.69(6) 1_555 . 10_556 N
NA1 AL4 O5 66.48(4) 1_555 . 22_545 N
NA1 AL4 NA1 157.87(5) 5_545 . 6_555 N
NA1 AL4 NA1 92.110(10) 5_545 . 10_556 N
NA1 AL4 O5 127.96(6) 5_545 . 1_555 N
NA1 AL4 O5 121.69(6) 5_545 . 6_555 N
NA1 AL4 O5 66.48(4) 5_545 . 10_556 N
NA1 AL4 O5 42.16(4) 5_545 . 22_545 N
NA1 AL4 NA1 92.110(10) 6_555 . 10_556 N
NA1 AL4 O5 66.48(4) 6_555 . 1_555 N
NA1 AL4 O5 42.16(4) 6_555 . 6_555 N
NA1 AL4 O5 127.96(6) 6_555 . 10_556 N
NA1 AL4 O5 121.69(6) 6_555 . 22_545 N
NA1 AL4 O5 121.69(6) 10_556 . 1_555 N
NA1 AL4 O5 66.48(4) 10_556 . 6_555 N
NA1 AL4 O5 42.16(4) 10_556 . 10_556 N
NA1 AL4 O5 127.96(6) 10_556 . 22_545 N
O5 AL4 O5 108.46(4) 1_555 . 6_555 N
O5 AL4 O5 111.52(8) 1_555 . 10_556 N
O5 AL4 O5 108.46(4) 1_555 . 22_545 N
O5 AL4 O5 108.46(4) 6_555 . 10_556 N
O5 AL4 O5 111.52(8) 6_555 . 22_545 N
O5 AL4 O5 108.46(4) 10_556 . 22_545 N
NA1 O5 SI3 112.25(5) 1_555 . 2_555 N
NA1 O5 AL4 108.21(6) 1_555 . 1_555 N
SI3 O5 AL4 138.22(5) 2_555 . 1_555 N
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#