LMucko/crystallography-open-database huggingface dataset:
Sr2MgMoO6-δ: Structure, Phase Stability, and Cation Site Order Control of Reduction
Bernuy-Lopez, Carlos; Allix, Mathieu; Bridges, Craig A.; Claridge, John B.; Rosseinsky, Matthew J.; Chemistry of Materials 19 (2007) 1035–; doi:10.1021/cm0624116

data_4001315
_publ_section_title
;
 Sr2MgMoO6-\d:&#x00A0; Structure, Phase Stability, and Cation Site Order
 Control of Reduction
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1035
_journal_paper_doi               10.1021/cm0624116
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Mg0.43 Mo1.57 O7 Sr3'
_chemical_formula_weight         535.77
_chemical_name_systematic        ' ?'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.938952(8)
_cell_length_b                   3.938952
_cell_length_c                   20.365(4)
_cell_volume                     315.97(6)
_pd_block_id                     2006-10-06T09:09|FINAL_phase6|jbc||
_pd_phase_name
'from C:/Documents and Settings/John/Desktop/pending/Sr2MgMoO6_2/cr'
_cod_data_source_file            cm0624116si20061009_082105.cif
_cod_data_source_block           FINAL_phase_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (111
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (840 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4001315
Na3[Ti2P2O10F]: A New Oxyfluorinated Titanium Phosphate with an Ionic Conductive Property
Yang, Sihai; Li, Guobao; You, Liping; Tao, Julian; Loong, Chun-K.; Tian, Shujian; Liao, Fuhui; Lin, Jianhua; Chemistry of Materials 19 (2007) 942–; doi:10.1021/cm062513w

data_4001318
_publ_section_title
;
 Na3[Ti2P2O10F]:&#x00A0; A New Oxyfluorinated Titanium Phosphate with an
 Ionic Conductive Property
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              942
_journal_paper_doi               10.1021/cm062513w
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'F Na3 O10.37 P2 Ti2'
_chemical_formula_weight         411.61
_chemical_name_systematic        ' ?'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   6.42072(12)
_cell_length_b                   6.42072
_cell_length_c                   10.67623(21)
_cell_volume                     440.134(12)
_pd_block_id                     2006-12-15T10:30|TIB6_phase1|i4mmm||
_pd_phase_name                   i4mmm
_cod_data_source_file            cm062513wsi20061215_030207.cif
_cod_data_source_block           TIB6_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (59
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (160 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        440.134(25)
_cod_original_formula_sum        'F Na3.00 O10.37 P2 Ti2'
_cod_database_code               4001318
Structural Variations in Pyrochlore-Structured Bi2Hf2O7, Bi2Ti2O7and Bi2Hf2-xTixO7Solid Solutions as a Function of Composition and Temperature by Neutron and X-ray Diffraction and Raman Spectroscopy
Henderson, Stuart J.; Shebanova, Olga; Hector, Andrew L.; McMillan, Paul F.; Weller, Mark T.; Chemistry of Materials 19 (2007) 1712–; doi:10.1021/cm062864a

data_4001330
_publ_section_title
;
 Structural Variations in Pyrochlore-Structured Bi2Hf2O7, Bi2Ti2O7and
 Bi2Hf2-xTixO7Solid Solutions as a Function of Composition and Temperature
 by Neutron and X-ray Diffraction and Raman Spectroscopy
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1712
_journal_paper_doi               10.1021/cm062864a
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Bi2 Hf2 O7'
_chemical_formula_weight         886.93
_chemical_name_systematic        ' ?'
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   10.877908(25)
_cell_length_b                   10.877908
_cell_length_c                   10.877908
_cell_volume                     1287.171(3)
_pd_block_id
2006-11-29T13:00|BION96G_ANDIMP_phase1|Stuart_Henderson||
_pd_phase_name                   bi2hf2o7
_cod_data_source_file            cm062864asi20061203_081359.cif
_cod_data_source_block           BION96G_ANDIMP_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (81
time).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (374 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1287.171(9)
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_original_formula_sum        'Bi2.00 Hf2 O7'
_cod_database_code               4001330
Structural Variations in Pyrochlore-Structured Bi2Hf2O7, Bi2Ti2O7and Bi2Hf2-xTixO7Solid Solutions as a Function of Composition and Temperature by Neutron and X-ray Diffraction and Raman Spectroscopy
Henderson, Stuart J.; Shebanova, Olga; Hector, Andrew L.; McMillan, Paul F.; Weller, Mark T.; Chemistry of Materials 19 (2007) 1712–; doi:10.1021/cm062864a

data_4001331
_publ_section_title
;
 Structural Variations in Pyrochlore-Structured Bi2Hf2O7, Bi2Ti2O7and
 Bi2Hf2-xTixO7Solid Solutions as a Function of Composition and Temperature
 by Neutron and X-ray Diffraction and Raman Spectroscopy
;
_journal_issue                   7
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1712
_journal_paper_doi               10.1021/cm062864a
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Hf O2'
_chemical_formula_weight         210.49
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.948(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.1501(4)
_cell_length_b                   5.1852(5)
_cell_length_c                   5.3418(5)
_cell_volume                     140.91(2)
_pd_block_id
2006-11-29T13:00|BION96G_ANDIMP_phase2|Stuart_Henderson||
_pd_phase_name
'from C:/Gsas/DATA/Bismuthpyrochlores/Bi2Hf2O7neutronsample2/HRPD/9'
_cod_data_source_file            cm062864asi20061203_081359.cif
_cod_data_source_block           BION96G_ANDIMP_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (21
time).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (30 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        140.914(14)
_cod_database_code               4001331
Atomic Structure of Biogenic Aragonite
Pokroy, B.; Fieramosca, J. S.; Von Dreele, R. B.; Fitch, A. N.; Caspi, E. N.; Zolotoyabko, E.; Chemistry of Materials 19 (2007) 3244–; doi:10.1021/cm070187u

data_4001361
_publ_section_title
;
 Atomic Structure of Biogenic Aragonite
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3244
_journal_paper_doi               10.1021/cm070187u
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C Ca O3'
_chemical_formula_weight         100.09
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.96524(6)
_cell_length_b                   7.96358(10)
_cell_length_c                   5.74840(5)
_cell_volume                     227.298(4)
_pd_block_id                     2006-12-29T15:03|24314_LIJ_phase1|El'ad_Caspi||
_pd_phase_name                   CaCO3
_cod_data_source_file            cm070187usi20070121_043550.cif
_cod_data_source_block           24314_LIJ_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (34
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (70 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        227.2980(30)
_cod_database_code               4001361
Atomic Structure of Biogenic Aragonite
Pokroy, B.; Fieramosca, J. S.; Von Dreele, R. B.; Fitch, A. N.; Caspi, E. N.; Zolotoyabko, E.; Chemistry of Materials 19 (2007) 3244–; doi:10.1021/cm070187u

data_4001362
_publ_section_title
;
 Atomic Structure of Biogenic Aragonite
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3244
_journal_paper_doi               10.1021/cm070187u
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            V
_chemical_formula_weight         50.94
_chemical_name_systematic        ' ?'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.0287(6)
_cell_length_b                   3.0287
_cell_length_c                   3.0287
_cell_volume                     27.782(6)
_pd_block_id                     2006-12-29T15:03|24314_LIJ_phase2|El'ad_Caspi||
_pd_phase_name                   'Vanadium sample can'
_cod_data_source_file            cm070187usi20070121_043550.cif
_cod_data_source_block           24314_LIJ_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (28 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        27.783(17)
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               4001362
Atomic Structure of Biogenic Aragonite
Pokroy, B.; Fieramosca, J. S.; Von Dreele, R. B.; Fitch, A. N.; Caspi, E. N.; Zolotoyabko, E.; Chemistry of Materials 19 (2007) 3244–; doi:10.1021/cm070187u

data_4001363
_publ_section_title
;
 Atomic Structure of Biogenic Aragonite
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3244
_journal_paper_doi               10.1021/cm070187u
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'C Ca O3'
_chemical_formula_weight         100.09
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2a'
_symmetry_space_group_name_H-M   'P m c n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.96259(5)
_cell_length_b                   7.96782(8)
_cell_length_c                   5.74186(4)
_cell_volume                     227.039(4)
_pd_block_id                     2006-12-28T18:36|24313_LIJ_phase1|El'ad_Caspi||
_pd_phase_name                   CaCO3
_cod_data_source_file            cm070187usi20070121_043640.cif
_cod_data_source_block           24313_LIJ_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (34
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (70 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        227.0390(30)
_cod_database_code               4001363
Atomic Structure of Biogenic Aragonite
Pokroy, B.; Fieramosca, J. S.; Von Dreele, R. B.; Fitch, A. N.; Caspi, E. N.; Zolotoyabko, E.; Chemistry of Materials 19 (2007) 3244–; doi:10.1021/cm070187u

data_4001364
_publ_section_title
;
 Atomic Structure of Biogenic Aragonite
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3244
_journal_paper_doi               10.1021/cm070187u
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            V
_chemical_formula_weight         50.94
_chemical_name_systematic        ' ?'
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   3.0267(5)
_cell_length_b                   3.0267
_cell_length_c                   3.0267
_cell_volume                     27.727(5)
_pd_block_id                     2006-12-28T18:36|24313_LIJ_phase2|El'ad_Caspi||
_pd_phase_name                   'Vanadium sample can'
_cod_data_source_file            cm070187usi20070121_043640.cif
_cod_data_source_block           24313_LIJ_phase_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (28 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        27.728(14)
_cod_original_sg_symbol_H-M      'I m 3 m'
_cod_database_code               4001364
The Oxide Ba6Ga2Co11O26: A New Close-Packed Stacking Derived from the Hexagonal Perovskite
Pelloquin, D.; Pérez, O.; Martinet, G.; Hébert, S.; Maignan, A.; Chemistry of Materials 19 (2007) 2658–; doi:10.1021/cm0702823

data_4001365
_publ_section_title
;
 The Oxide Ba6Ga2Co11O26:&#x00A0; A New Close-Packed Stacking Derived from
 the Hexagonal Perovskite
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2658
_journal_paper_doi               10.1021/cm0702823
_journal_volume                  19
_journal_year                    2007
_chemical_formula_sum            'Ba2 Co3.667 Ga0.667 O8.667'
_space_group_IT_number           164
_symmetry_Int_Tables_number      164
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_audit_creation_date             06-10-31
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             06-10-31
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_formula_units_Z            3
_cell_length_a                   5.6520
_cell_length_b                   5.6520
_cell_length_c                   18.8280
_cell_volume                     520.882
_cod_data_source_file            cm0702823si20070313_092954.cif
_cod_data_source_block           (I)
_cod_original_cell_volume        520.9
_cod_original_sg_symbol_Hall     -P_3_2"
_cod_database_code               4001365
Synthesis, Structure, and Magnetic Properties of the NaCoXO4F.2H2O Phases Where X= S and Se
B. C. Melot; J. N. Chotard; G. Rousse; M. Ati; M. Reynaud; J. M. Tarascon; Inorganic Chemistry 50 (2011) 7662–7668; doi:10.1021/ic200700r

data_4325887
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of the NaCoXO4F.2H2O Phases
 Where X= S and Se
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7662
_journal_page_last               7668
_journal_paper_doi               10.1021/ic200700r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_iupac          'Na Co Se O4 F 2 H2 O'
_chemical_formula_sum            'Co F H4 Na O6 Se'
_chemical_formula_weight         279.91
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_update_record
;
2011-05-20 # Formatted by publCIF
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 114.183(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   5.8235(3)
_cell_length_b                   7.4099(3)
_cell_length_c                   7.3973(4)
_cell_measurement_temperature    298
_cell_volume                     291.19(3)
_computing_structure_refinement  FULLPROF
_diffrn_measurement_device_type  'Bragg Brentano'
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           'Cu K\a'
_diffrn_source                   x-ray
_diffrn_source_target            Cu
_pd_block_diffractogram_id       'D8 Advanced'
_pd_char_colour                  grey
_pd_meas_2theta_range_inc        0.030308
_pd_meas_2theta_range_max        59.97690
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        1651
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.030308
_pd_proc_2theta_range_max        59.9320
_pd_proc_2theta_range_min        9.9551
_pd_proc_ls_prof_R_factor        0.8856
_pd_proc_ls_prof_wR_expected     0.6801
_pd_proc_ls_prof_wR_factor       1.2203
_pd_proc_wavelength              1.54056
_pd_spec_mount_mode              reflection
_refine_ls_number_constraints    0
_refine_ls_number_parameters     47
_refine_ls_number_reflns         207
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.4150
_cod_data_source_file            ic200700r_si_001.cif
_cod_data_source_block           NaCoSeO4F_2H2O
_cod_original_cell_volume        291.19(2)
_cod_database_code               4325887
_pd_proc_ls_prof_cr_factor       18.6904
_pd_proc_ls_prof_cwr_factor      12.0426
_pd_proc_ls_prof_cwr_expected    6.7116
_pd_proc_ls_prof_chi2            3.2195
_pd_proc_ls_prof_echi2           3.2290
Synthesis, Structure, and Magnetic Properties of the NaCoXO4F.2H2O Phases Where X= S and Se
B. C. Melot; J. N. Chotard; G. Rousse; M. Ati; M. Reynaud; J. M. Tarascon; Inorganic Chemistry 50 (2011) 7662–7668; doi:10.1021/ic200700r

data_4325888
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of the NaCoXO4F.2H2O Phases
 Where X= S and Se
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7662
_journal_page_last               7668
_journal_paper_doi               10.1021/ic200700r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_iupac          'Na Co S O4 F 2 D2 O'
_chemical_formula_sum            'Co D4 F Na O6 S'
_chemical_formula_weight         237.04
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   direct
_audit_update_record
;
2011-05-20 # Formatted by publCIF
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 113.5118(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   5.73991(6)
_cell_length_b                   7.32250(7)
_cell_length_c                   7.19288(8)
_cell_measurement_temperature    298
_cell_volume                     277.221(5)
_computing_structure_refinement  FULLPROF
_diffrn_measurement_device_type  Debye-Scheller
_diffrn_radiation_monochromator  'Ge (335)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           Neutron
_diffrn_radiation_wavelength     1.59440
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'D2B diffractometer, ILL'
_pd_char_colour                  grey
_pd_meas_2theta_range_inc        0.050018
_pd_meas_2theta_range_max        159.95000
_pd_meas_2theta_range_min        0.10000
_pd_meas_number_of_points        3198
_pd_proc_2theta_range_inc        0.050018
_pd_proc_2theta_range_max        159.9416
_pd_proc_2theta_range_min        0.0916
_pd_proc_ls_pref_orient_corr     no
_pd_proc_ls_profile_function     'Thompson-Cox-Hastings pseudo-Voigt'
_pd_proc_ls_prof_R_factor        1.4090
_pd_proc_ls_prof_wR_expected     1.2630
_pd_proc_ls_prof_wR_factor       1.8043
_pd_proc_wavelength              1.594400
_pd_spec_mounting                'vanadium can'
_pd_spec_mount_mode              transmission
_refine_ls_number_constraints    0
_refine_ls_number_parameters     39
_refine_ls_number_reflns         607
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.5792
_cod_data_source_file            ic200700r_si_002.cif
_cod_data_source_block           NaCoSO4F_2D2O
_cod_database_code               4325888
_pd_proc_ls_prof_cr_factor       10.0891
_pd_proc_ls_prof_cwr_factor      9.6601
_pd_proc_ls_prof_cwr_expected    6.7619
_pd_proc_ls_prof_chi2            2.0409
_pd_proc_ls_prof_echi2           2.0409