LMucko/crystallography-open-database huggingface dataset:
Single-crystal synthesis and structure refinement of La2Li0.5Al0.5O4 with K2NiF4-type structure
Hamao, N.; Kataoka, K.; Akimoto, J.; Journal of Asian Ceramic Societies 3 (2015) 301–304; doi:

data_1544909
_publ_section_title
;
 Single-crystal synthesis and structure refinement of La2Li0.5Al0.5O4 with
 K2NiF4-type structure
;
_journal_name_full               'Journal of Asian Ceramic Societies'
_journal_page_first              301
_journal_page_last               304
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'Al0.5 La2 Li0.5 O4'
_chemical_name_common            La2Li0.5Al0.5O4
_chemical_name_mineral           'La2Li0.5Al0.5O4 with K2NiF4 structure'
_space_group_IT_number           139
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.7742(9)
_cell_length_b                   3.7742(9)
_cell_length_c                   12.753(4)
_cell_volume                     181.66(8)
_cod_data_source_file            La2Li0.5Ai0.5O4.cif
_cod_data_source_block           La2Li0.5Al0.5O4
_cod_original_formula_sum        'La2 Li0.5 Al0.5 O4'
_cod_database_code               1544909
Crystal structures of a pentavalent bismuthate, SrBi2O6 and a lead bismuth oxide (Pb1/3Bi2/3)O1.4
Kumada, N.; Miura, A.; Takei, T.; Yashima, M.; Journal of Asian Ceramic Societies 2 (2014) 150–153; doi:

data_1544910
_publ_section_title
;
 Crystal structures of a pentavalent bismuthate, SrBi2O6 and a lead
 bismuth oxide (Pb1/3Bi2/3)O1.4
;
_journal_name_full               'Journal of Asian Ceramic Societies'
_journal_page_first              150
_journal_page_last               153
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'Bi2 O6 Sr'
_chemical_name_common            SrBi2O6
_chemical_name_mineral           SrBi2O6
_space_group_IT_number           162
_space_group_name_H-M_alt        'P -3 1 m'
_symmetry_space_group_name_Hall  '-P 3 2'
_symmetry_space_group_name_H-M   'P -3 1 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.5406(6)
_cell_length_b                   5.5406(6)
_cell_length_c                   5.340(1)
_cell_volume                     141.97(3)
_cod_data_source_file            SrBi2O6.cif
_cod_data_source_block           SrBi2O6
_cod_original_formula_sum        'Sr Bi2 O6'
_cod_database_code               1544910
Crystal structures of a pentavalent bismuthate, SrBi2O6 and a lead bismuth oxide (Pb1/3Bi2/3)O1.4
Kumada, N.; Miura, A.; Takei, T.; Yashima, M.; Journal of Asian Ceramic Societies 2 (2014) 150–153; doi:

data_1544911
_publ_section_title
;
 Crystal structures of a pentavalent bismuthate, SrBi2O6 and a lead
 bismuth oxide (Pb1/3Bi2/3)O1.4
;
_journal_name_full               'Journal of Asian Ceramic Societies'
_journal_page_first              150
_journal_page_last               153
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'Bi0.667 O1.4 Pb0.333'
_chemical_name_common            Pb1/3Bi2/3O1.4
_chemical_name_mineral           Pb1/3Bi2/3O1.4
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.532(1)
_cell_length_b                   5.532(1)
_cell_length_c                   5.532(1)
_cell_volume                     169.30(5)
_cod_data_source_file            Pb0.33Bi0.67O1.4.cif
_cod_data_source_block           Pb0.33Bi0.67O1.4
_cod_original_formula_sum        'Pb0.333 Bi0.667 O1.4'
_cod_database_code               1544911
Hydrothermal synthesis and crystal structure analysis of two new cadmium bismuthates, CdBi2O6 and Cd0.37Bi0.63O1.79 Comments: Reported Bi3 position is apparently wrong, and I moved to ideal position, but stll discrepancies with reported Bi3-O distances
Kumada, N.; Miura, A.; Takei, T.; Nishimoto, S.; Kameshima, Y.; Miyake, M.; Kuroiwa, Y.; Moriyoshi, C.; Journal of Asian Ceramic Societies 3 (2015) 251–254; doi:

data_1544912
_publ_section_title
;
 Hydrothermal synthesis and crystal structure analysis of two new cadmium
 bismuthates, CdBi2O6 and Cd0.37Bi0.63O1.79 Comments: Reported Bi3
 position is apparently wrong, and I moved to ideal position, but stll
 discrepancies with reported Bi3-O distances
;
_journal_name_full               'Journal of Asian Ceramic Societies'
_journal_page_first              251
_journal_page_last               254
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'Bi2 Cd O6'
_chemical_name_common            CdBi2O6
_chemical_name_mineral           CdBi2O6
_space_group_IT_number           150
_space_group_name_H-M_alt        'P 3 2 1'
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   9.3641(7)
_cell_length_b                   9.3641(7)
_cell_length_c                   4.9523(3)
_cell_volume                     376.07(5)
_cod_data_source_file            CdBi2O6.cif
_cod_data_source_block           CdBi2O6
_cod_original_formula_sum        'Cd Bi2 O6'
_cod_database_code               1544912
Hydrothermal synthesis and crystal structure analysis of two new cadmium bismuthates, CdBi2O6 and Cd0.37Bi0.63O1.79
Kumada, N.; Miura, A.; Takei, T.; Nishimoto, S.; Kameshima, Y.; Miyake, M.; Kuroiwa, Y.; Moriyoshi, C.; Journal of Asian Ceramic Societies 3 (2015) 251–254; doi:

data_1544913
_publ_section_title
;
 Hydrothermal synthesis and crystal structure analysis of two new cadmium
 bismuthates, CdBi2O6 and Cd0.37Bi0.63O1.79
;
_journal_name_full               'Journal of Asian Ceramic Societies'
_journal_page_first              251
_journal_page_last               254
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'Bi0.63 Cd0.37 O1.79'
_chemical_name_common            Cd0.37Bi0.63O1.79
_chemical_name_mineral           Cd0.37Bi0.63O1.79
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.4110(4)
_cell_length_b                   5.4110(4)
_cell_length_c                   5.4110(4)
_cell_volume                     158.43(2)
_cod_data_source_file            Cd0.37Bi0.63O1.79.cif
_cod_data_source_block           Cd0.37Bi0.63O1.79
_cod_original_formula_sum        'Cd0.37 Bi0.63 O1.79'
_cod_database_code               1544913
Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K Sample: at 293 K
Kumada, N.; Yonesaki, Y.; Takei, T.; Kinomura, N.; Journal of the Ceramic Society of Japan 117 (2009) 489–493; doi:

data_1544915
_publ_section_title
;
 Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K
 Sample: at 293 K
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              489
_journal_page_last               493
_journal_volume                  117
_journal_year                    2009
_chemical_formula_sum            'Mg5 Nb4 O15'
_chemical_name_common            Mg5Nb4O15
_chemical_name_mineral           'Mg5Nb4O15 at 293 K'
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.806(3)
_cell_length_b                   10.057(3)
_cell_length_c                   10.267(3)
_cell_volume                     393.0(4)
_diffrn_ambient_temperature      293.15
_cod_data_source_file            Mg5Nb4O15-RT.cif
_cod_data_source_block           Mg5Nb4O15-293K
_cod_depositor_comments
;I added _diffrn_ambient_temperature tag to make measured temperature
 apparent, as there are other data measured at different temperatures.
;
_cod_database_code               1544915
Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K Sample: at 484 K
Kumada, N.; Yonesaki, Y.; Takei, T.; Kinomura, N.; Journal of the Ceramic Society of Japan 117 (2009) 489–493; doi:

data_1544916
_publ_section_title
;
 Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K
 Sample: at 484 K
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              489
_journal_page_last               493
_journal_volume                  117
_journal_year                    2009
_chemical_formula_sum            'Mg5 Nb4 O15'
_chemical_name_common            Mg5Nb4O15
_chemical_name_mineral           'Mg5Nb4O15 at 484 K'
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.805(4)
_cell_length_b                   10.080(5)
_cell_length_c                   10.280(3)
_cell_volume                     394.3(5)
_diffrn_ambient_temperature      484.15
_cod_data_source_file            Mg5Nb4O15-484K.cif
_cod_data_source_block           Mg5Nb4O15-484K
_cod_depositor_comments
;I added _diffrn_ambient_temperature tag to make measured temperature
 apparent, as there are other data measured at different temperatures.
;
_cod_database_code               1544916
Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K Sample: at 590 K
Kumada, N.; Yonesaki, Y.; Takei, T.; Kinomura, N.; Journal of the Ceramic Society of Japan 117 (2009) 489–493; doi:

data_1544917
_publ_section_title
;
 Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K
 Sample: at 590 K
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              489
_journal_page_last               493
_journal_volume                  117
_journal_year                    2009
_chemical_formula_sum            'Mg5 Nb4 O15'
_chemical_name_common            Mg5Nb4O15
_chemical_name_mineral           'Mg5Nb4O15 at 590 K'
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.809(4)
_cell_length_b                   10.080(5)
_cell_length_c                   10.294(3)
_cell_volume                     395.2(5)
_diffrn_ambient_temperature      590.15
_cod_data_source_file            Mg5Nb4O15-590K.cif
_cod_data_source_block           Mg5Nb4O15-590K
_cod_depositor_comments
;I added _diffrn_ambient_temperature tag to make measured temperature
 apparent, as there are other data measured at different temperatures.
;
_cod_database_code               1544917
Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K Sample: at 695 K
Kumada, N.; Yonesaki, Y.; Takei, T.; Kinomura, N.; Journal of the Ceramic Society of Japan 117 (2009) 489–493; doi:

data_1544918
_publ_section_title
;
 Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K
 Sample: at 695 K
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              489
_journal_page_last               493
_journal_volume                  117
_journal_year                    2009
_chemical_formula_sum            'Mg5 Nb4 O15'
_chemical_name_common            Mg5Nb4O15
_chemical_name_mineral           'Mg5Nb4O15 at 695 K'
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.815(5)
_cell_length_b                   10.097(5)
_cell_length_c                   10.314(3)
_cell_volume                     397.3(6)
_diffrn_ambient_temperature      695.15
_cod_data_source_file            Mg5Nb4O15-695K.cif
_cod_data_source_block           Mg5Nb4O15-695K
_cod_depositor_comments
;I added _diffrn_ambient_temperature tag to make measured temperature
 apparent, as there are other data measured at different temperatures.
;
_cod_database_code               1544918
Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K Sample: at 802 K
Kumada, N.; Yonesaki, Y.; Takei, T.; Kinomura, N.; Journal of the Ceramic Society of Japan 117 (2009) 489–493; doi:

data_1544919
_publ_section_title
;
 Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K
 Sample: at 802 K
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              489
_journal_page_last               493
_journal_volume                  117
_journal_year                    2009
_chemical_formula_sum            'Mg5 Nb4 O15'
_chemical_name_common            Mg5Nb4O15
_chemical_name_mineral           'Mg5Nb4O15 at 802 K'
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.814(4)
_cell_length_b                   10.111(4)
_cell_length_c                   10.334(4)
_cell_volume                     398.5(5)
_diffrn_ambient_temperature      802.15
_cod_data_source_file            Mg5Nb4O15-802K.cif
_cod_data_source_block           Mg5Nb4O15-802K
_cod_depositor_comments
;I added _diffrn_ambient_temperature tag to make measured temperature
 apparent, as there are other data measured at different temperatures.
;
_cod_database_code               1544919
Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K Sample: at 1013 K
Kumada, N.; Yonesaki, Y.; Takei, T.; Kinomura, N.; Journal of the Ceramic Society of Japan 117 (2009) 489–493; doi:

data_1544920
_publ_section_title
;
 Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K
 Sample: at 1013 K
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              489
_journal_page_last               493
_journal_volume                  117
_journal_year                    2009
_chemical_formula_sum            'Mg5 Nb4 O15'
_chemical_name_common            Mg5Nb4O15
_chemical_name_mineral           'Mg5Nb4O15 at 1013 K'
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.809(4)
_cell_length_b                   10.150(3)
_cell_length_c                   10.376(3)
_cell_volume                     401.2(5)
_diffrn_ambient_temperature      1013.15
_cod_data_source_file            Mg5Nb4O15-1013K.cif
_cod_data_source_block           Mg5Nb4O15-1013K
_cod_depositor_comments
;I added _diffrn_ambient_temperature tag to make measured temperature
 apparent, as there are other data measured at different temperatures.
;
_cod_database_code               1544920
Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K Sample: at 1117 K
Kumada, N.; Yonesaki, Y.; Takei, T.; Kinomura, N.; Journal of the Ceramic Society of Japan 117 (2009) 489–493; doi:

data_1544921
_publ_section_title
;
 Crystal structures of pseudobrookite-type Mg5Nb4O15 from 293 to 1117 K
 Sample: at 1117 K
;
_journal_name_full               'Journal of the Ceramic Society of Japan'
_journal_page_first              489
_journal_page_last               493
_journal_volume                  117
_journal_year                    2009
_chemical_formula_sum            'Mg5 Nb4 O15'
_chemical_name_common            Mg5Nb4O15
_chemical_name_mineral           'Mg5Nb4O15 at 1117 K'
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.810(6)
_cell_length_b                   10.188(5)
_cell_length_c                   10.398(5)
_cell_volume                     403.6(7)
_diffrn_ambient_temperature      1117.15
_cod_data_source_file            Mg5Nb4O15-1117K.cif
_cod_data_source_block           Mg5Nb4O15-1117K
_cod_depositor_comments
;I added _diffrn_ambient_temperature tag to make measured temperature
 apparent, as there are other data measured at different temperatures.
;
_cod_database_code               1544921
A Base-Resistant Metalloporphyrin Metal-Organic Framework for C-H Bond Halogenation.
Lv, Xiu-Liang; Wang, Kecheng; Wang, Bin; Su, Jie; Zou, Xiaodong; Xie, Yabo; Li, Jian-Rong; Zhou, Hong-Cai; Journal of the American Chemical Society 139 (2017) 211–217; doi:10.1021/jacs.6b09463

data_4125394
_publ_section_title
;
 A Base-Resistant Metalloporphyrin Metal-Organic Framework for C-H Bond
 Halogenation.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              211
_journal_page_last               217
_journal_paper_doi               10.1021/jacs.6b09463
_journal_volume                  139
_journal_year                    2017
_chemical_formula_sum            'C127.92 H73.12 N27.44 Ni10.24 O21.98'
_chemical_formula_weight         2948.80
_chemical_name_systematic        ' ?'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      221
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   21.5588(18)
_cell_length_b                   21.5588(18)
_cell_length_c                   21.5588(18)
_cell_measurement_temperature    298
_cell_volume                     10020.1(14)
_diffrn_ambient_temperature      298
_diffrn_measurement_device       Synchrotron
_diffrn_measurement_device_type  Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.45336
_exptl_absorpt_coefficient_mu    0.146
_exptl_crystal_density_diffrn    0.488
_pd_calc_method                  'Rietveld Refinement'
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_pref_orient_corr
' ?                                                                         '
_pd_proc_ls_profile_function     'Pearson VII peak type'
_pd_proc_ls_prof_R_factor        0.03849
_pd_proc_ls_prof_wR_expected     0.00938
_pd_proc_ls_prof_wR_factor       0.04896
_refine_ls_goodness_of_fit_all   5.219
_refine_ls_R_I_factor            0.01990
_reflns_number_total             686
_cod_data_source_file            ja6b09463_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4125394.cif.
;
_cod_original_sg_symbol_Hall     '-P 4;2;3'
_cod_original_formula_sum        C127.92H73.12N27.44Ni10.24O21.98
_cod_database_code               4125394
Rietveld refinement of the structure of Na2C2O4
Armel Le Bail; Personal communication to COD  (2017) –; doi:

data_3500064
_publ_section_title
;
 Rietveld refinement of the structure of Na2C2O4
;
_journal_name_full               'Personal communication to COD'
_journal_year                    2017
_chemical_compound_source
;
Sigma-Aldrich
;
_chemical_formula_moiety         'C2 O4, 2(Na)'
_chemical_formula_sum            'C2 Na2 O4'
_chemical_formula_weight         133.9986
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 93.0959(9)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   3.48379(7)
_cell_length_b                   5.25910(8)
_cell_length_c                   10.42762(17)
_cell_measurement_temperature    295
_cell_volume                     190.772(6)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      295
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    3.854
_exptl_crystal_density_diffrn    2.333
_exptl_crystal_F_000             132
_pd_meas_2theta_range_inc        0.020000
_pd_meas_2theta_range_max        130.00000
_pd_meas_2theta_range_min        10.00000
_pd_meas_number_of_points        6001
_pd_proc_2theta_range_inc        0.020000
_pd_proc_2theta_range_max        130.0569
_pd_proc_2theta_range_min        10.0569
_pd_proc_ls_prof_R_factor        4.4483
_pd_proc_ls_prof_wR_expected     1.5243
_pd_proc_ls_prof_wR_factor       6.0210
_pd_proc_wavelength              1.540560
_refine_ls_number_parameters     47
_refine_ls_number_reflns         679
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.6282
_cod_data_source_file            Na2C2O4.cif
_cod_data_source_block           Na2C2O4
_cod_depositor_comments
;

2023-05-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C Na O2'
_cod_original_formula_weight         66.9993
_cod_original_formula_moiety         'C2 O4, 2(Na)'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               3500064
_pd_proc_ls_prof_cr_factor       6.5952
_pd_proc_ls_prof_cwr_factor      8.0479
_pd_proc_ls_prof_cwr_expected    2.0374
_pd_proc_ls_prof_chi2            15.6025
_pd_proc_ls_prof_echi2           16.6683