# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_NTO_RT_D2B
_database_code_depnum_ccdc_archive 'CCDC 1428909'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        Mn2ScSbO6
_chemical_name_common            Mn2ScSbO6-Ni3TeO6
_chemical_formula_moiety         Mn2O6SbSc
_chemical_formula_structural     Mn2_O6_Sb_Sc
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            Mn2O6SbSc
_chemical_formula_weight         372.58
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
mn 11.28190 5.34090 7.35730 0.34320 3.01930 17.86740 2.24410 83.75430 1.08960
-0.56800 2.80800
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
sc 9.18900 9.02130 7.36790 0.57290 1.64090 136.10800 1.46800 51.35310 1.33290
0.28500 1.53300
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.04700 0.03200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
sb 19.64180 5.30340 19.04550 0.46070 5.03710 27.90740 2.68270 75.28250 4.59090
-0.28700 5.89400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R 3'
_symmetry_space_group_name_Hall  'R 3'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-y,x-y,z
-x+y,-x,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3

_cell_length_a                   5.3419(5)
_cell_length_b                   5.3419(5)
_cell_length_c                   14.0603(2)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_volume                     347.467(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    300
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  ? # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# 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             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      300
_diffrn_source                   'X-ray tube'
_diffrn_radiation_type           Cu_K\a
_diffrn_radiation_wavelength     1.540560
_diffrn_source_type              Panalytical

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  neutron
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        3200
_pd_meas_2theta_range_min        5.11700
_pd_meas_2theta_range_max        119.98600
_pd_meas_2theta_range_inc        0.017000

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     'Thomson-Cox-Hastings function'
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        3.0413
_pd_proc_ls_prof_wR_factor       3.8604
_pd_proc_ls_prof_wR_expected     3.2511

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       28.8874
_pd_proc_ls_prof_cwR_factor      18.7691
_pd_proc_ls_prof_cwR_expected    15.8208

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   1.5740

#  Items related to LS refinement

_refine_ls_R_I_factor            6.1775
_refine_ls_number_reflns         121
_refine_ls_number_parameters     116
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        5.0594
_pd_proc_2theta_range_max        119.9284
_pd_proc_2theta_range_inc        0.017000
_pd_proc_wavelength              1.540560


_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
MN1 0.33330 0.66670 0.1619(8) 0.65(5) 1.000 Uiso MN
MN2 0.66670 0.33330 0.3423(8) 0.65(5) 0.877(2) Uiso MN
SC2 0.66670 0.33330 0.3423(8) 0.65(5) 0.123(2) Uiso SC
SB 0.33330 0.66670 0.3823(8) 0.65(5) 1.000 Uiso SB
SC 0.00000 0.00000 0.2224(8) 0.65(5) 0.877(2) Uiso SC
MN 0.00000 0.00000 0.2224(8) 0.65(5) 0.123(2) Uiso MN
O1 0.641(1) 0.695(2) 0.2926(7) 0.72(5) 1.000 Uiso O
O2 0.998(2) 0.622(2) 0.4555(5) 0.72(5) 1.000 Uiso O


# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
MN1 O1 3a 9b 2.42 0.01
MN1 O1 3a 9b 2.42 0.01
MN1 O1 3a 9b 2.42 0.01
MN1 O2 3a 9b 2.09 0.01
MN1 O2 3a 9b 2.09 0.01
MN1 O2 3a 9b 2.09 0.01
MN2 O1 3a 9b 2.12 0.01
MN2 O1 3a 9b 2.12 0.01
MN2 O1 3a 9b 2.12 0.01
MN2 O2 3a 9b 2.31 0.01
MN2 O2 3a 9b 2.31 0.01
MN2 O2 3a 9b 2.31 0.01
SC O1 3a 9b 2.04 0.01
SC O1 3a 9b 2.04 0.01
SC O1 3a 9b 2.04 0.01
SC O2 3a 9b 2.18 0.01
SC O2 3a 9b 2.18 0.01
SC O2 3a 9b 2.18 0.01
SB O1 3a 9b 2.02 0.01
SB O1 3a 9b 2.02 0.01
SB O1 3a 9b 2.02 0.01
SB O2 3a 9b 1.98 0.01
SB O2 3a 9b 1.98 0.01
SB O2 3a 9b 1.98 0.01

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
MN1 O1 MN2 3a 9b 3a 121.0 0.4
MN1 O2 MN2 3a 9b 3a 118.4 0.3
MN1 O1 SB 3a 9b 3a 88.1 0.3
MN1 O2 SB 3a 9b 3a 117.2 0.3
MN2 O1 SB 3a 9b 3a 98.4 0.4
MN2 O2 SB 3a 9b 3a 93.8 0.3
MN1 O1 SC 3a 9b 3a 91.2 0.3
MN1 O2 SC 3a 9b 3a 97.0 0.3
MN2 O1 SC 3a 9b 3a 115.1 0.3
MN2 O2 SC 3a 9b 3a 83.9 0.3
SC O1 SB 3a 9b 3a 140.0 0.4
SC O2 SB 3a 9b 3a 141.8 0.4

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

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

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
_exptl_crystal_colour            black
####################################################################### 
# 
# 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_NTO_RT_D2B
_database_code_depnum_ccdc_archive 'CCDC 1428910'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        Mn2ScSbO6
_chemical_name_common            'Mn2ScSbO6-double perovskite'
_chemical_formula_moiety         Mn2O6SbSc
_chemical_formula_structural     Mn2_O6_Sb_Sc
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            Mn2O6SbSc
_chemical_formula_weight         372.58
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
MN -0.37300 V.F._Sears_Neutron_News_3_26_(1992)
Sc 1.22900 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
Sb 0.55700 V.F._Sears_Neutron_News_3_26_(1992)
Mn -0.37300 V.F._Sears_Neutron_News_3_26_(1992)

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-x+1/2,y+1/2,-z+1/2
-x,-y,-z
x+1/2,-y+1/2,z+1/2

_cell_length_a                   5.2909(3)
_cell_length_b                   5.4698(3)
_cell_length_c                   7.7349(5)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.165(6)
_cell_angle_gamma                90.00000
_cell_volume                     223.85(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    300
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  dark_brown # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# 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             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      300
_diffrn_source                   'nuclear reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59360
_diffrn_source_type              D2B

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  neutron
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        3200
_pd_meas_2theta_range_min        0.00000
_pd_meas_2theta_range_max        159.95000
_pd_meas_2theta_range_inc        0.050018

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     'Thomson-Cox-Hastings function'
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        2.0015
_pd_proc_ls_prof_wR_factor       2.5132
_pd_proc_ls_prof_wR_expected     2.3974

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       27.6324
_pd_proc_ls_prof_cwR_factor      21.4841
_pd_proc_ls_prof_cwR_expected    20.5392

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   1.150

#  Items related to LS refinement

_refine_ls_R_I_factor            6.0412
_refine_ls_number_reflns         454
_refine_ls_number_parameters     47
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        -0.1994
_pd_proc_2theta_range_max        159.7506
_pd_proc_2theta_range_inc        0.050018
_pd_proc_wavelength              1.593600

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
O1 0.313(2) 0.321(2) 0.940(1) 0.00000 1.00000 Uiso O
O2 0.327(2) 0.307(2) 0.570(1) 0.00000 1.00000 Uiso O
O3 0.878(1) 0.427(1) 0.760(2) 0.00000 1.00000 Uiso O
MNA -0.009(3) 0.038(2) 0.749(4) 0.00000 0.909(4) Uiso MN
SCA -0.009(3) 0.038(2) 0.749(4) 0.00000 0.091(4) Uiso SC
SB 0.00000 0.50000 0.00000 0.00000 1.00000 Uiso SB
SCB 0.50000 0.00000 0.00000 0.00000 0.909(4) Uiso SC
MNB 0.50000 0.00000 0.00000 0.00000 0.091(4) Uiso MN


# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
SCB O1 2c 4e 2.07 0.01
SCB O1 2c 4e 2.07 0.01
SCB O2 2c 4e 2.10 0.01
SCB O2 2c 4e 2.10 0.01
SCB O3 2c 4e 2.15 0.01
SCB O3 2c 4e 2.15 0.01
SB O1 2d 4e 1.982 0.009
SB O1 2d 4e 1.982 0.009
SB O2 2d 4e 1.99 0.01
SB O2 2d 4e 1.99 0.01
SB O3 2d 4e 2.00 0.01
SB O3 2d 4e 2.00 0.01

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
MNA O1 MNA 4e 4e 4e 113 1
MNA O2 MNA 4e 4e 4e 104 1
MNA O3 MNA 4e 4e 4e 123 1
SCB O1 SB 2c 4e 2d 140.9 0.3
SCB O2 SB 2c 4e 2d 137.1 0.3
SCB O3 SB 2c 4e 2d 136.8 0.3


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

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

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
_exptl_crystal_colour            black
####################################################################### 
# 
# 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_NTO_RT_D2B
_database_code_depnum_ccdc_archive 'CCDC 1428911'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
#=============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        Mn2ScSbO6
_chemical_name_common            Mn2ScSbO6-Ni3TeO6
_chemical_formula_moiety         Mn2O6SbSc
_chemical_formula_structural     Mn2_O6_Sb_Sc
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            Mn2O6SbSc
_chemical_formula_weight         372.58
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and 
# natural products

loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
MN -0.37300 V.F._Sears_Neutron_News_3_26_(1992)
Sc 1.22900 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
Sb 0.55700 V.F._Sears_Neutron_News_3_26_(1992)
Mn -0.37300 V.F._Sears_Neutron_News_3_26_(1992)

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

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R 3'
_symmetry_space_group_name_Hall  'R 3'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-y,x-y,z
-x+y,-x,z
x+2/3,y+1/3,z+1/3
-y+2/3,x-y+1/3,z+1/3
-x+y+2/3,-x+1/3,z+1/3
x+1/3,y+2/3,z+2/3
-y+1/3,x-y+2/3,z+2/3
-x+y+1/3,-x+2/3,z+2/3

_cell_length_a                   5.3419(5)
_cell_length_b                   5.3419(5)
_cell_length_c                   14.0603(2)
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_volume                     347.467(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    300
_cell_special_details            
; ?
;
# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to 
# equatorial plane
_pd_spec_size_equat              ? # parallel to 
# scattering vector
# in transmission
_pd_spec_size_thick              ? # parallel to 
# scattering vector
# in reflection

# The next five fields are character fields that describe the specimen.

_pd_spec_mounting                
# This field should be
# used to give details of the 
# container.
; ?
;
_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'
_pd_spec_shape                   ? # options are 'cylinder' 
# 'flat_sheet' or 'irregular'
_pd_char_particle_morphology     ?
_pd_char_colour                  dark_brown # use ICDD colour descriptions

# The following three fields describe the preparation of the specimen.
# 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             ?

# The next four fields are normally only needed for transmission experiments.

_exptl_absorpt_coefficient_mu    ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      300
_diffrn_source                   'nuclear reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59360
_diffrn_source_type              D2B

_diffrn_radiation_monochromator  ?
_diffrn_measurement_device_type  neutron
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ? # Not in version 2.0.1
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector
_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

#  The following four items give details of the measured (not processed)
#  powder pattern.  Angles are in degrees.

_pd_meas_number_of_points        3200
_pd_meas_2theta_range_min        0.00000
_pd_meas_2theta_range_max        159.95000
_pd_meas_2theta_range_inc        0.050018

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

# Use the next field to give any special details about the fitting of the
# powder pattern.

_pd_proc_ls_special_details      
; ?
;

# The next three items are given as text.

_pd_proc_ls_profile_function     'Thomson-Cox-Hastings function'
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     
; ?
;

#  The following profile R-factors are NOT CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These are the current CIF standard

_pd_proc_ls_prof_R_factor        3.0413
_pd_proc_ls_prof_wR_factor       3.8604
_pd_proc_ls_prof_wR_expected     3.2511

#  The following profile R-factors are CORRECTED for background
#  The sum is extended to all non-excluded points.
#  These items are not in the current CIF standard, but are defined above

_pd_proc_ls_prof_cR_factor       28.8874
_pd_proc_ls_prof_cwR_factor      18.7691
_pd_proc_ls_prof_cwR_expected    15.8208

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all   1.5740

#  Items related to LS refinement

_refine_ls_R_I_factor            6.1775
_refine_ls_number_reflns         158
_refine_ls_number_parameters     116
_refine_ls_number_restraints     0

# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min        -0.2158
_pd_proc_2theta_range_max        159.7342
_pd_proc_2theta_range_inc        0.050018
_pd_proc_wavelength              1.593600

_pd_block_diffractogram_id       ? # The id used for the block containing
# the powder pattern profile (section 11)

# Give appropriate details in the next two text fields.

_pd_proc_info_excluded_regions   ?
_pd_proc_info_data_reduction     ?

# The following items are used to identify the programs used.

_computing_data_collection       ?
_computing_structure_solution    ?
_computing_structure_refinement  FULLPROF
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
MN1 0.33330 0.66670 0.1619(8) 0.65(5) 1.000 Uiso MN
MN2 0.66670 0.33330 0.3423(8) 0.65(5) 0.877(2) Uiso MN
SC2 0.66670 0.33330 0.3423(8) 0.65(5) 0.123(2) Uiso SC
SB 0.33330 0.66670 0.3823(8) 0.65(5) 1.000 Uiso SB
SC 0.00000 0.00000 0.2224(8) 0.65(5) 0.877(2) Uiso SC
MN 0.00000 0.00000 0.2224(8) 0.65(5) 0.123(2) Uiso MN
O1 0.641(1) 0.695(2) 0.2926(7) 0.72(5) 1.000 Uiso O
O2 0.998(2) 0.622(2) 0.4555(5) 0.72(5) 1.000 Uiso O


# Note: if the displacement parameters were refined anisotropically
# the U matrices should be given as for single-crystal studies.

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

# 10. DISTANCES AND ANGLES / MOLECULAR GEOMETRY 

_geom_special_details            ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
MN1 O1 3a 9b 2.42 0.01
MN1 O1 3a 9b 2.42 0.01
MN1 O1 3a 9b 2.42 0.01
MN1 O2 3a 9b 2.09 0.01
MN1 O2 3a 9b 2.09 0.01
MN1 O2 3a 9b 2.09 0.01
MN2 O1 3a 9b 2.12 0.01
MN2 O1 3a 9b 2.12 0.01
MN2 O1 3a 9b 2.12 0.01
MN2 O2 3a 9b 2.31 0.01
MN2 O2 3a 9b 2.31 0.01
MN2 O2 3a 9b 2.31 0.01
SC O1 3a 9b 2.04 0.01
SC O1 3a 9b 2.04 0.01
SC O1 3a 9b 2.04 0.01
SC O2 3a 9b 2.18 0.01
SC O2 3a 9b 2.18 0.01
SC O2 3a 9b 2.18 0.01
SB O1 3a 9b 2.02 0.01
SB O1 3a 9b 2.02 0.01
SB O1 3a 9b 2.02 0.01
SB O2 3a 9b 1.98 0.01
SB O2 3a 9b 1.98 0.01
SB O2 3a 9b 1.98 0.01

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
MN1 O1 MN2 3a 9b 3a 121.0 0.4
MN1 O2 MN2 3a 9b 3a 118.4 0.3
MN1 O1 SB 3a 9b 3a 88.1 0.3
MN1 O2 SB 3a 9b 3a 117.2 0.3
MN2 O1 SB 3a 9b 3a 98.4 0.4
MN2 O2 SB 3a 9b 3a 93.8 0.3
MN1 O1 SC 3a 9b 3a 91.2 0.3
MN1 O2 SC 3a 9b 3a 97.0 0.3
MN2 O1 SC 3a 9b 3a 115.1 0.3
MN2 O2 SC 3a 9b 3a 83.9 0.3
SC O1 SB 3a 9b 3a 140.0 0.4
SC O2 SB 3a 9b 3a 141.8 0.4

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

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

# The following lines are used to test the character set of files sent by     
# network email or other means. They are not part of the CIF data set.        
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789              
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./ 
_exptl_crystal_colour            black
