LMucko/crystallography-open-database huggingface dataset:
Structural studies of oxygen-bridged iron compounds
Vasilevsky, I.; Rose, N. J.; Stenkamp, R. E.; Acta Crystallographica Section B 48 (1992) 444–449; doi:10.1107/S0108768192000107

data_2100806
_publ_section_title
;
 Structural studies of oxygen-bridged iron compounds
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              444
_journal_page_last               449
_journal_paper_doi               10.1107/S0108768192000107
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C30 H30 B2 Cl2 Fe2 N6 O7,H2 O1,2(C2 H3 N1)'
_chemical_formula_sum            'C34 H38 B2 Cl2 Fe2 N8 O8'
_chemical_formula_weight         891.0
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.860(2)
_cell_length_b                   20.911(5)
_cell_length_c                   16.175(3)
_cell_volume                     4006.4(14)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.91
_exptl_crystal_density_diffrn    1.48
_exptl_crystal_F_000             1832
_cod_data_source_file            st0523.cif
_cod_data_source_block           st0523b
_cod_original_cell_volume        4006(3)
_cod_database_code               2100806
Structural studies of oxygen-bridged iron compounds
Vasilevsky, I.; Rose, N. J.; Stenkamp, R. E.; Acta Crystallographica Section B 48 (1992) 444–449; doi:10.1107/S0108768192000107

data_2100807
_publ_section_title
;
 Structural studies of oxygen-bridged iron compounds
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              444
_journal_page_last               449
_journal_paper_doi               10.1107/S0108768192000107
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C30 H29 B2 Cl3 Fe2 N6 O6,2(C4 H8 O1)'
_chemical_formula_sum            'C38 H45 B2 Cl3 Fe2 N6 O8'
_chemical_formula_weight         953.5
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.67(12)
_cell_angle_beta                 106.45(11)
_cell_angle_gamma                94.53(12)
_cell_formula_units_Z            2
_cell_length_a                   10.535(13)
_cell_length_b                   13.91(2)
_cell_length_c                   15.18(2)
_cell_volume                     2124(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.93
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_F_000             984
_cod_data_source_file            st0523.cif
_cod_data_source_block           st0523c
_cod_original_cell_volume        2123(7)
_cod_database_code               2100807
Structural study of the low-temperature phase transition in Cs~3~D(SeO~4~)~2~
Ichikawa, M.; Gustafsson, T.; Olovsson, I.; Acta Crystallographica Section B 48 (1992) 633–639; doi:10.1107/S0108768192004154

data_2100808
_publ_section_title
;
 Structural study of the low-temperature phase transition in
 Cs~3~D(SeO~4~)~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              633
_journal_page_last               639
_journal_paper_doi               10.1107/S0108768192004154
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Cs3 H O8 Se2'
_chemical_formula_weight         685.7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.422(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8921(15)
_cell_length_b                   6.3864(9)
_cell_length_c                   8.4441(12)
_cell_volume                     542.98(14)
_diffrn_radiation_type           Ag
_diffrn_radiation_wavelength     0.56087
_exptl_crystal_density_diffrn    4.20
_exptl_crystal_F_000             596
_cod_data_source_file            ab0279.cif
_cod_data_source_block           ab0279a
_cod_original_cell_volume        542.98(12)
_cod_original_formula_sum        'Cs3 H1 O8 Se2'
_cod_database_code               2100808
Structural study of the low-temperature phase transition in Cs~3~D(SeO~4~)~2~
Ichikawa, M.; Gustafsson, T.; Olovsson, I.; Acta Crystallographica Section B 48 (1992) 633–639; doi:10.1107/S0108768192004154

data_2100809
_publ_section_title
;
 Structural study of the low-temperature phase transition in
 Cs~3~D(SeO~4~)~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              633
_journal_page_last               639
_journal_paper_doi               10.1107/S0108768192004154
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Cs3 D O8 Se2'
_chemical_formula_weight         686.7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.45(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8911(9)
_cell_length_b                   6.3830(3)
_cell_length_c                   8.4483(16)
_cell_volume                     542.80(14)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_exptl_crystal_density_diffrn    4.204
_exptl_crystal_F_000             596
_cod_data_source_file            ab0279.cif
_cod_data_source_block           ab0279b
_cod_original_cell_volume        542.42(17)
_cod_original_formula_sum        'Cs3 D1 O8 Se2'
_cod_database_code               2100809
Structural study of the low-temperature phase transition in Cs~3~D(SeO~4~)~2~
Ichikawa, M.; Gustafsson, T.; Olovsson, I.; Acta Crystallographica Section B 48 (1992) 633–639; doi:10.1107/S0108768192004154

data_2100810
_publ_section_title
;
 Structural study of the low-temperature phase transition in
 Cs~3~D(SeO~4~)~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              633
_journal_page_last               639
_journal_paper_doi               10.1107/S0108768192004154
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Cs3 D O8 Se2'
_chemical_formula_weight         686.7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.385(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8465(7)
_cell_length_b                   6.3551(2)
_cell_length_c                   8.4040(12)
_cell_volume                     535.64(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_exptl_crystal_density_diffrn    4.257
_exptl_crystal_F_000             596
_cod_data_source_file            ab0279.cif
_cod_data_source_block           ab0279c
_cod_original_cell_volume        535.64(13)
_cod_original_formula_sum        'Cs3 D1 O8 Se2'
_cod_database_code               2100810
Structural study of the low-temperature phase transition in Cs~3~D(SeO~4~)~2~
Ichikawa, M.; Gustafsson, T.; Olovsson, I.; Acta Crystallographica Section B 48 (1992) 633–639; doi:10.1107/S0108768192004154

data_2100811
_publ_section_title
;
 Structural study of the low-temperature phase transition in
 Cs~3~D(SeO~4~)~2~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              633
_journal_page_last               639
_journal_paper_doi               10.1107/S0108768192004154
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Cs3 D O8 Se2'
_chemical_formula_weight         686.7
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 112.22(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.7906(11)
_cell_length_b                   6.3264(3)
_cell_length_c                   8.367(2)
_cell_volume                     528.76(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70930
_exptl_crystal_density_diffrn    4.312
_exptl_crystal_F_000             596
_cod_data_source_file            ab0279.cif
_cod_data_source_block           ab0279d
_cod_original_cell_volume        528.8(2)
_cod_original_formula_sum        'Cs3 D1 O8 Se2'
_cod_database_code               2100811
Electron difference density and structural parameters in CaTiO~3~
Buttner, R. H.; Maslen, E. N.; Acta Crystallographica Section B 48 (1992) 644–649; doi:10.1107/S0108768192004592

data_2100812
_publ_section_title
;
 Electron difference density and structural parameters in CaTiO~3~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              644
_journal_page_last               649
_journal_paper_doi               10.1107/S0108768192004592
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Ca O3 Ti'
_chemical_formula_weight         135.98
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.3880(10)
_cell_length_b                   5.4470(10)
_cell_length_c                   7.6540(10)
_cell_volume                     224.63(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    5.778
_exptl_crystal_density_diffrn    4.02
_exptl_crystal_F_000             264
_cod_data_source_file            as0543.cif
_cod_data_source_block           as0543a
_cod_original_cell_volume        224.630(10)
_cod_original_formula_sum        'Ca1 O3 Ti1'
_cod_database_code               2100812
Magneto-structural corrections of dimeric copper(II) trichloroacetates
Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.; Acta Crystallographica Section B 48 (1992) 650–667; doi:10.1107/S0108768192002908

data_2100813
_publ_section_title
;
 Magneto-structural corrections of dimeric copper(II) trichloroacetates
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              650
_journal_page_last               667
_journal_paper_doi               10.1107/S0108768192002908
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C22 H18 Cl12 Cu2 N2 O8'
_chemical_formula_weight         990.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                97.560(10)
_cell_angle_beta                 100.530(10)
_cell_angle_gamma                84.050(10)
_cell_formula_units_Z            2
_cell_length_a                   11.1440(10)
_cell_length_b                   18.291(2)
_cell_length_c                   9.2060(10)
_cell_volume                     1822.8(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.103
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_F_000             980
_cod_data_source_file            as0591.cif
_cod_data_source_block           as0591a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-17

 Marking the disorder of trichloromethyl groups after consulting the original
 publication.

 Antanas Vaitkus,
 2018-06-16
;
_cod_original_formula_sum        'C22 H18 Cu2 Cl12 N2 O8'
_cod_database_code               2100813
Magneto-structural corrections of dimeric copper(II) trichloroacetates
Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.; Acta Crystallographica Section B 48 (1992) 650–667; doi:10.1107/S0108768192002908

data_2100814
_publ_section_title
;
 Magneto-structural corrections of dimeric copper(II) trichloroacetates
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              650
_journal_page_last               667
_journal_paper_doi               10.1107/S0108768192002908
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C22 H18 Cl12 Cu2 N2 O8,C7 H8'
_chemical_formula_sum            'C29 H26 Cl12 Cu2 N2 O8'
_chemical_formula_weight         1083.58
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.544(4)
_cell_length_b                   18.099(4)
_cell_length_c                   11.423(2)
_cell_volume                     4393.2(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.752
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_F_000             2160
_cod_data_source_file            as0591.cif
_cod_data_source_block           as0591b
_cod_depositor_comments
;
 Marking atom disorder sites after consulting the original publication.
 Marking atoms 'C(61)', 'C(63)', 'C(65)' and 'C(67)', 'C(68)', 'C(69) as
 belonging to disorder assembly 'E' groups '1' and '2' respectively with
 the occupancy of 0.5. Marking the disorder of trichloromethyl groups.

 Antanas Vaitkus,
 2018-06-16
;
_cod_original_cell_volume        4393(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2100814
Magneto-structural corrections of dimeric copper(II) trichloroacetates
Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.; Acta Crystallographica Section B 48 (1992) 650–667; doi:10.1107/S0108768192002908

data_2100815
_publ_section_title
;
 Magneto-structural corrections of dimeric copper(II) trichloroacetates
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              650
_journal_page_last               667
_journal_paper_doi               10.1107/S0108768192002908
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C22 H18 Cl6 Cu2 N2 O8,C7 H8'
_chemical_formula_sum            'C29 H26 Cl12 Cu2 N2 O8'
_chemical_formula_weight         1083.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.900(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.0100(10)
_cell_length_b                   18.725(2)
_cell_length_c                   11.5740(10)
_cell_volume                     4400.3(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.749
_exptl_crystal_density_diffrn    1.64
_exptl_crystal_F_000             2160
_cod_data_source_file            as0591.cif
_cod_data_source_block           as0591c
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-17

 Correcting the coordinates of the 'Cl(10)' atom after consulting the
 original publication. The y coordinate was changed from '.409(2)' to
 '.0409(2)'.

 Antanas Vaitkus,
 2018-06-17

 Correcting the value of the _geom_angle_atom_site_label_2 data item by
 changing it from 'CU(2)' to 'Cu(2)'.

 Antanas Vaitkus,
 2018-06-17

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2018-06-17

 Marking the disorder of trichloromethyl groups after consulting the original
 publication.

 Antanas Vaitkus,
 2018-06-16
;
_cod_original_cell_volume        4400.3(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2100815
Magneto-structural corrections of dimeric copper(II) trichloroacetates
Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.; Acta Crystallographica Section B 48 (1992) 650–667; doi:10.1107/S0108768192002908

data_2100816
_publ_section_title
;
 Magneto-structural corrections of dimeric copper(II) trichloroacetates
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              650
_journal_page_last               667
_journal_paper_doi               10.1107/S0108768192002908
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C22 H18 Cl12 Cu2 N2 O8'
_chemical_formula_weight         990.88
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.130(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.567(2)
_cell_length_b                   10.414(2)
_cell_length_c                   18.231(2)
_cell_volume                     3751.1(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.043
_exptl_crystal_density_diffrn    1.76
_exptl_crystal_F_000             1960
_cod_data_source_file            as0591.cif
_cod_data_source_block           as0591d
_cod_depositor_comments
;
 Marking the disorder of trichloromethyl groups after consulting the original
 publication.

 Antanas Vaitkus,
 2018-06-16
;
_cod_original_cell_volume        3751(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2100816
Magneto-structural corrections of dimeric copper(II) trichloroacetates
Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.; Acta Crystallographica Section B 48 (1992) 650–667; doi:10.1107/S0108768192002908

data_2100817
_publ_section_title
;
 Magneto-structural corrections of dimeric copper(II) trichloroacetates
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              650
_journal_page_last               667
_journal_paper_doi               10.1107/S0108768192002908
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H6 Cl14 Cu2 N4 O12'
_chemical_formula_weight         1093.71
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                98.2690(10)
_cell_angle_beta                 93.7620(10)
_cell_angle_gamma                80.2860(10)
_cell_formula_units_Z            2
_cell_length_a                   13.603(2)
_cell_length_b                   14.122(2)
_cell_length_c                   9.796(2)
_cell_volume                     1833.9(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    11.584
_exptl_crystal_density_diffrn    1.98
_exptl_crystal_F_000             1068
_cod_data_source_file            as0591.cif
_cod_data_source_block           as0591e
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-17

 Correcting the summary formula by changing it from 'C18 H6 Cl12 Cu2 N4 O12'
 to 'C18 H6 Cl14 Cu2 N4 O12' after consulting the original publication.

 Antanas Vaitkus,
 2018-06-17
;
_cod_original_cell_volume        1834.0(5)
_cod_original_formula_sum        'C18 H6 Cl12 Cu2 N4 O12'
_cod_database_code               2100817
Magneto-structural corrections of dimeric copper(II) trichloroacetates
Uekusa, H.; Ohba, S.; Tokii, T.; Muto, Y.; Kato, M.; Husebye, S.; Steward, O. W.; Chang, S.-C.; Rose, J. P.; Pletcher, J. F.; Suzuki, I.; Acta Crystallographica Section B 48 (1992) 650–667; doi:10.1107/S0108768192002908

data_2100818
_publ_section_title
;
 Magneto-structural corrections of dimeric copper(II) trichloroacetates
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              650
_journal_page_last               667
_journal_paper_doi               10.1107/S0108768192002908
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C24 H20 Cl12 Cu2 N8 O12'
_chemical_formula_weight         1165.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.01(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.048(2)
_cell_length_b                   17.575(2)
_cell_length_c                   12.3500(10)
_cell_volume                     4182.7(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.857
_exptl_crystal_density_diffrn    1.85
_exptl_crystal_F_000             2312
_cod_data_source_file            as0591.cif
_cod_data_source_block           as0591f
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        4182.7(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2100818