LMucko/crystallography-open-database huggingface dataset:
Intersubsystem chemical bonds in the misfit layer compounds (LaS)~1.13~TaS~2~ and (LaS)~1.14~NbS~2~
Jobst, Andreas; van Smaalen, Sander; Acta Crystallographica Section B 58 (2002) 179–190; doi:10.1107/S0108768101019280

data_2103257
_publ_section_title
;
 Intersubsystem chemical bonds in the misfit layer compounds
 (LaS)~1.13~TaS~2~ and (LaS)~1.14~NbS~2~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              179
_journal_page_last               190
_journal_paper_doi               10.1107/S0108768101019280
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'La1.14 Nb S3.14'
_chemical_formula_weight         351.9
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.3065
_cell_length_b                   5.7972
_cell_length_c                   22.9555
_cell_volume                     440.021
_diffrn_measurement_device_type  unknown
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0134
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20950
_diffrn_reflns_theta_max         45.99
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    14.778
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_meas      5.311
_exptl_crystal_F_000             612
_refine_diff_density_max         17.71
_refine_diff_density_min         -14.05
_refine_ls_extinction_coef       0.077666
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   2.84
_refine_ls_goodness_of_fit_obs   2.28
_refine_ls_number_parameters     60
_refine_ls_number_reflns         10237
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/esd_max         0.0876
_refine_ls_shift/esd_mean        0.0057
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0858
_refine_ls_wR_factor_gt          0.0804
_reflns_number_observed          5802
_reflns_number_total             10237
_reflns_observed_criterion       3
_cod_data_source_file            ck0009.cif
_cod_data_source_block           I
_cod_original_formula_sum        'La1.14 Nb1 S3.14'
_cod_database_code               2103257
_cod_database_fobs_code          2103257
Intersubsystem chemical bonds in the misfit layer compounds (LaS)~1.13~TaS~2~ and (LaS)~1.14~NbS~2~
Jobst, Andreas; van Smaalen, Sander; Acta Crystallographica Section B 58 (2002) 179–190; doi:10.1107/S0108768101019280

data_2103258
_publ_section_title
;
 Intersubsystem chemical bonds in the misfit layer compounds
 (LaS)~1.13~TaS~2~ and (LaS)~1.14~NbS~2~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              179
_journal_page_last               190
_journal_paper_doi               10.1107/S0108768101019280
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'La1.13 S3.13 Ta'
_chemical_formula_weight         438.3
_symmetry_cell_setting           orthorhombic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.29230(10)
_cell_length_b                   5.7776(2)
_cell_length_c                   23.013(2)
_cell_volume                     437.74(4)
_diffrn_measurement_device_type  unknown
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17900
_diffrn_reflns_theta_max         45.01
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    37.114
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_meas      6.648
_exptl_crystal_F_000             728
_refine_ls_extinction_coef       0.051128
_refine_ls_extinction_method     'B-C type 1 Gaussian isotropic'
_refine_ls_goodness_of_fit_all   2.48
_refine_ls_goodness_of_fit_obs   1.91
_refine_ls_number_parameters     66
_refine_ls_number_reflns         9012
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/esd_max         0.0670
_refine_ls_shift/esd_mean        0.0050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.000324F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0720
_refine_ls_wR_factor_gt          0.0677
_reflns_number_observed          4743
_reflns_number_total             9012
_reflns_observed_criterion       3
_cod_data_source_file            ck0009.cif
_cod_data_source_block           II
_cod_original_formula_sum        'Ta1 La1.13 S3.13'
_cod_database_code               2103258
_cod_database_fobs_code          2103258
Investigation of the structure and phase transitions in the novel A-site substituted distorted perovskite compound Na~0.5~Bi~0.5~TiO~3~
Jones, G. O.; Thomas, P. A.; Acta Crystallographica Section B 58 (2002) 168–178; doi:10.1107/S0108768101020845

data_2103295
_publ_section_title
;
 Investigation of the structure and phase transitions in the novel
 A-site substituted distorted perovskite compound Na~0.5~Bi~0.5~TiO~3~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              168
_journal_page_last               178
_journal_paper_doi               10.1107/S0108768101020845
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'Bi0.5 Na0.5 O3 Ti'
_chemical_formula_weight         211.88
_chemical_name_systematic        'sodium bismuth titanate'
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   5.4887(2)
_cell_length_b                   5.4887(2)
_cell_length_c                   13.5048(8)
_cell_volume                     352.34(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      273
_diffrn_measurement_method       step
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.594
_exptl_crystal_colour            yellow
_exptl_crystal_description       powder
_refine_ls_goodness_of_fit_all   0.323
_refine_ls_number_parameters     42
_cod_data_source_file            os0082.cif
_cod_data_source_block           293K
_cod_depositor_comments
;
 There is a discrepancy between the number (apparently the measurement
 temparature) given in the title of the original datablock (293K), and
 the value provided for the '_diffrn_ambient_temperature' tag
 (273). Apparently, one of these values is mistyped. In the COD
 deposition, the tag value is retained, and the entry is flagged with
 a warning for this reason. The other two datablocks in this entry
 have matching values in the '_diffrn_ambient_temperature' tag and in
 the respective datablock headers. The problem is detected in the
 suplementary data file os0082.cif for the Acta Cryst B paper os0082
 as of 2008-06-06.

 Saulius Gra\<zulis
;
_cod_original_cell_volume        352.33(3)
_cod_original_sg_symbol_H-M      'R 3 c'
_cod_original_formula_sum        'Na0.5 Bi0.5 Ti O3'
_cod_database_code               2103295
Investigation of the structure and phase transitions in the novel A-site substituted distorted perovskite compound Na~0.5~Bi~0.5~TiO~3~
Jones, G. O.; Thomas, P. A.; Acta Crystallographica Section B 58 (2002) 168–178; doi:10.1107/S0108768101020845

data_2103296
_publ_section_title
;
 Investigation of the structure and phase transitions in the novel
 A-site substituted distorted perovskite compound Na~0.5~Bi~0.5~TiO~3~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              168
_journal_page_last               178
_journal_paper_doi               10.1107/S0108768101020845
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'Bi0.5 Na0.5 O3 Ti'
_chemical_formula_weight         211.88
_chemical_name_systematic        'sodium bismuth titanate'
_space_group_IT_number           100
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 -2ab'
_symmetry_space_group_name_H-M   'P 4 b m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.5179(2)
_cell_length_b                   5.5179(2)
_cell_length_c                   3.9073(2)
_cell_volume                     118.966(9)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      673
_diffrn_measurement_method       step
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.594
_exptl_crystal_colour            yellow
_exptl_crystal_description       powder
_refine_ls_goodness_of_fit_all   0.786
_refine_ls_number_parameters     43
_cod_data_source_file            os0082.cif
_cod_data_source_block           673K
_cod_original_cell_volume        118.960(10)
_cod_original_formula_sum        'Na0.5 Bi0.5 Ti O3'
_cod_database_code               2103296
Investigation of the structure and phase transitions in the novel A-site substituted distorted perovskite compound Na~0.5~Bi~0.5~TiO~3~
Jones, G. O.; Thomas, P. A.; Acta Crystallographica Section B 58 (2002) 168–178; doi:10.1107/S0108768101020845

data_2103297
_publ_section_title
;
 Investigation of the structure and phase transitions in the novel
 A-site substituted distorted perovskite compound Na~0.5~Bi~0.5~TiO~3~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              168
_journal_page_last               178
_journal_paper_doi               10.1107/S0108768101020845
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'Bi0.5 Na0.5 O3 Ti'
_chemical_formula_weight         211.88
_chemical_name_systematic        'sodium bismuth titanate'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   3.91368(3)
_cell_length_b                   3.91368(3)
_cell_length_c                   3.91368(3)
_cell_volume                     59.9454(8)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      873
_diffrn_measurement_method       step
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.594
_exptl_crystal_colour            yellow
_exptl_crystal_description       powder
_refine_ls_goodness_of_fit_all   0.710
_refine_ls_number_parameters     39
_cod_data_source_file            os0082.cif
_cod_data_source_block           873K
_cod_original_cell_volume        59.945(5)
_cod_original_formula_sum        'Na0.5 Bi0.5 Ti O3'
_cod_database_code               2103297
Simulated annealing structure solution of a new phase of dicalcium silicate Ca~2~SiO~4~ and the mechanism of structural changes from α-dicalcium silicate hydrate to α~L~'-dicalcium silicate <i>via</i> the new phase
Toraya, H.; Yamazaki, S.; Acta Crystallographica Section B 58 (2002) 613–621; doi:10.1107/S0108768102005189

data_2103316
_publ_section_title
;
 Simulated annealing structure solution of a new phase of dicalcium
 silicate Ca~2~SiO~4~ and the mechanism of structural changes from
 \a-dicalcium silicate hydrate to \a~L~'-dicalcium silicate <i>via</i>
 the new phase
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              613
_journal_page_last               621
_journal_paper_doi               10.1107/S0108768102005189
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'Ca2 Si O4'
_chemical_formula_structural     'Ca2 Si O4'
_chemical_formula_sum            'Ca2 O4 Si'
_chemical_formula_weight         172.24
_chemical_name_common            'dicalcium silicate'
_chemical_name_systematic
;
dicalcium silicate
;
_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                 94.848(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   8.2127(5)
_cell_length_b                   9.7930(4)
_cell_length_c                   9.7954(5)
_cell_measurement_temperature    298
_cell_volume                     785.00(7)
_computing_cell_refinement       WPPF(ver.3.00)
_computing_data_reduction        DATAPRO(ver.2.00)
_computing_molecular_graphics    Ball&Stick
_computing_structure_refinement  PFLS(ver.5.00)
_computing_structure_solution    DSS(ver.1.00)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'MDS, 2-axis, multiple-detector system'
_diffrn_radiation_monochromator  'double-crystal Si(111)'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.598
_exptl_crystal_density_diffrn    2.91
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.28
_refine_ls_weighting_details     'w = 1/(Y~i~)'
_refine_ls_weighting_scheme      calc
_cod_data_source_file            ck0012.cif
_cod_data_source_block           CK0012
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(Y~i~)' was changed to 'calc'.
New tag '_refine_ls_weighting_details' was created. The value of the
new tag was set to 'w = 1/(Y~i~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'Ca2 Si O4'
_cod_database_code               2103316
Terephthalate salts of dipositive cations
Kaduk, James A.; Acta Crystallographica Section B 58 (2002) 815–822; doi:10.1107/S0108768102009102

data_2103335
_publ_section_title
;
 Terephthalate salts of dipositive cations
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              815
_journal_page_last               822
_journal_paper_doi               10.1107/S0108768102009102
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     'Co (C8 H4 O4) (H2 O)2'
_chemical_formula_sum            'C8 H8 Co O6'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 98.653(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.2731(8)
_cell_length_b                   6.5417(3)
_cell_length_c                   7.2966(3)
_cell_volume                     862.29(7)
_computing_structure_refinement  GSAS
_refine_ls_goodness_of_fit_all   1.46
_refine_ls_number_parameters     31
_refine_ls_number_restraints     7
_refine_ls_shift/esd_max         0.04
_refine_ls_shift/esd_mean        0.01
_reflns_number_observed          885
_cod_data_source_file            bk0107.cif
_cod_data_source_block           Co
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z, _chemical_formula_sum and
 _chemical_formula_structural data items after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2103335
Terephthalate salts of dipositive cations
Kaduk, James A.; Acta Crystallographica Section B 58 (2002) 815–822; doi:10.1107/S0108768102009102

data_2103336
_publ_section_title
;
 Terephthalate salts of dipositive cations
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              815
_journal_page_last               822
_journal_paper_doi               10.1107/S0108768102009102
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     'Mg (C8 H4 O4) (H2 O)2'
_chemical_formula_sum            'C8 H8 Mg O6'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.6767(11)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.5048(3)
_cell_length_b                   6.53513(10)
_cell_length_c                   7.31801(10)
_cell_volume                     872.38(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_wavelength     1.149986
_refine_ls_goodness_of_fit_all   3.51
_refine_ls_number_parameters     69
_refine_ls_number_restraints     7
_refine_ls_shift/esd_max         1.23
_refine_ls_shift/esd_mean        0.13
_reflns_number_observed          234
_cod_data_source_file            bk0107.cif
_cod_data_source_block           Mg1
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z, _chemical_formula_sum and
 _chemical_formula_structural data items after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2103336
Terephthalate salts of dipositive cations
Kaduk, James A.; Acta Crystallographica Section B 58 (2002) 815–822; doi:10.1107/S0108768102009102

data_2103337
_publ_section_title
;
 Terephthalate salts of dipositive cations
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              815
_journal_page_last               822
_journal_paper_doi               10.1107/S0108768102009102
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     'Fe (C8 H4 O4) (H2 O)2'
_chemical_formula_sum            'C8 H8 Fe O6'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.563(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.695(4)
_cell_length_b                   6.5186(13)
_cell_length_c                   7.3015(16)
_cell_volume                     877.4(3)
_computing_structure_refinement  GSAS
_refine_ls_goodness_of_fit_all   1.73
_refine_ls_number_parameters     38
_refine_ls_number_restraints     7
_refine_ls_shift/esd_max         0.06
_refine_ls_shift/esd_mean        0.01
_reflns_number_observed          367
_cod_data_source_file            bk0107.cif
_cod_data_source_block           Fe
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z, _chemical_formula_sum and
 _chemical_formula_structural data items after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2103337
Terephthalate salts of dipositive cations
Kaduk, James A.; Acta Crystallographica Section B 58 (2002) 815–822; doi:10.1107/S0108768102009102

data_2103338
_publ_section_title
;
 Terephthalate salts of dipositive cations
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              815
_journal_page_last               822
_journal_paper_doi               10.1107/S0108768102009102
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     'Cu (C8 H4 O4) (H2 O)3'
_chemical_formula_sum            'C8 H10 Cu O7'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b 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                   6.8740(3)
_cell_length_b                   22.9815(6)
_cell_length_c                   6.2999(3)
_cell_volume                     995.23(7)
_computing_structure_refinement  GSAS
_refine_ls_goodness_of_fit_all   1.98
_refine_ls_number_parameters     40
_refine_ls_number_restraints     9
_refine_ls_shift/esd_max         0.06
_refine_ls_shift/esd_mean        0.01
_reflns_number_observed          1475
_cod_data_source_file            bk0107.cif
_cod_data_source_block           Cu
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z, _chemical_formula_sum and
 _chemical_formula_structural data items after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-07
;
_cod_database_code               2103338
Terephthalate salts of dipositive cations
Kaduk, James A.; Acta Crystallographica Section B 58 (2002) 815–822; doi:10.1107/S0108768102009102

data_2103339
_publ_section_title
;
 Terephthalate salts of dipositive cations
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              815
_journal_page_last               822
_journal_paper_doi               10.1107/S0108768102009102
_journal_volume                  58
_journal_year                    2002
_chemical_formula_structural     'Mn (C8 H4 O4) (H2 O)2'
_chemical_formula_sum            'C8 H8 Mn O6'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 99.287(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.7213(13)
_cell_length_b                   6.5960(4)
_cell_length_c                   7.4035(6)
_cell_volume                     902.24(11)
_computing_structure_refinement  GSAS
_refine_ls_goodness_of_fit_all   1.76
_refine_ls_number_parameters     48
_refine_ls_number_restraints     7
_refine_ls_shift/esd_max         0.04
_refine_ls_shift/esd_mean        0.01
_reflns_number_observed          920
_cod_data_source_file            bk0107.cif
_cod_data_source_block           Mn
_cod_depositor_comments
;
 Adding the _cell_formula_units_Z, _chemical_formula_sum and
 _chemical_formula_structural data items after consulting the original
 publication.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2103339