LMucko/crystallography-open-database huggingface dataset:
P~6~S~5~(C~4~H~9~)~2~, the first organophosphorus chalcogen molecule with a brexane skeleton
Blachnik, R.; Lönnecke, P.; Engelen, B.; Boldt, K.; Acta Crystallographica Section B 49 (1993) 1053–1055; doi:10.1107/S0108768193007621

data_2101071
_publ_section_title
;
 P~6~S~5~(C~4~H~9~)~2~, the first organophosphorus chalcogen molecule
 with a brexane skeleton
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1053
_journal_page_last               1055
_journal_paper_doi               10.1107/S0108768193007621
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H18 P6 S5'
_chemical_formula_weight         460.40
_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                 100.53(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.255(17)
_cell_length_b                   12.866(14)
_cell_length_c                   12.522(12)
_cell_volume                     1941(4)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.048
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_F_000             944
_cod_data_source_file            se0124.cif
_cod_data_source_block           se0124a
_cod_database_code               2101071
Structures of 3,6-bis(3-chlorophenyl)pyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione and 3,6-bis(4-chlorophenyl)pyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione
Mizuguchi, J.; Grubenmann, A.; Rihs, G.; Acta Crystallographica Section B 49 (1993) 1056–1060; doi:10.1107/S0108768193007645

data_2101072
_publ_section_title
;
 Structures of
 3,6-bis(3-chlorophenyl)pyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione and
 3,6-bis(4-chlorophenyl)pyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1056
_journal_page_last               1060
_journal_paper_doi               10.1107/S0108768193007645
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H10 Cl2 N2 O2'
_chemical_formula_weight         357.196
_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                100.790(10)
_cell_angle_beta                 97.600(10)
_cell_angle_gamma                80.910(10)
_cell_formula_units_Z            1
_cell_length_a                   3.7850(10)
_cell_length_b                   6.8450(10)
_cell_length_c                   14.485(2)
_cell_volume                     361.97(12)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.460
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      1.629
_exptl_crystal_F_000             182
_cod_data_source_file            sh0037.cif
_cod_data_source_block           sh0037a
_cod_original_cell_volume        362.0(2)
_cod_database_code               2101072
Structures of 3,6-bis(3-chlorophenyl)pyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione and 3,6-bis(4-chlorophenyl)pyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione
Mizuguchi, J.; Grubenmann, A.; Rihs, G.; Acta Crystallographica Section B 49 (1993) 1056–1060; doi:10.1107/S0108768193007645

data_2101073
_publ_section_title
;
 Structures of
 3,6-bis(3-chlorophenyl)pyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione and
 3,6-bis(4-chlorophenyl)pyrrolo[3,4-<i>c</i>]pyrrole-1,4-dione
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1056
_journal_page_last               1060
_journal_paper_doi               10.1107/S0108768193007645
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H10 Cl2 N2 O2'
_chemical_formula_weight         357.196
_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                90.0
_cell_angle_beta                 99.070(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.6580(10)
_cell_length_b                   23.099(3)
_cell_length_c                   5.5850(10)
_cell_volume                     720.8(2)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    4.245
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_meas      1.630
_exptl_crystal_F_000             364
_cod_data_source_file            sh0037.cif
_cod_data_source_block           sh0037b
_cod_original_cell_volume        720.8(4)
_cod_database_code               2101073
Structure of sodium ammonium (+)-tartrate tetrahydrate at 200, 151 and 120 K
Brożek, Z.; Stadnicka, K.; Acta Crystallographica Section B 50 (1994) 59–68; doi:10.1107/S0108768193005105

data_2101074
_publ_section_title
;
 Structure of sodium ammonium (+)-tartrate tetrahydrate at 200, 151 and
 120 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              59
_journal_page_last               68
_journal_paper_doi               10.1107/S0108768193005105
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C4 H16 N1 Na1 O10'
_chemical_formula_sum            'C4 H16 N Na O10'
_chemical_formula_weight         261.16
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.1120(10)
_cell_length_b                   14.31(2)
_cell_length_c                   6.2043(5)
_cell_volume                     1075.3(15)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.711
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             552
_cod_data_source_file            ab0306.cif
_cod_data_source_block           ab0306a
_cod_original_cell_volume        1075(2)
_cod_original_formula_sum        'C4 H16 N1 Na1 O10'
_cod_database_code               2101074
Structure of sodium ammonium (+)-tartrate tetrahydrate at 200, 151 and 120 K
Brożek, Z.; Stadnicka, K.; Acta Crystallographica Section B 50 (1994) 59–68; doi:10.1107/S0108768193005105

data_2101075
_publ_section_title
;
 Structure of sodium ammonium (+)-tartrate tetrahydrate at 200, 151 and
 120 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              59
_journal_page_last               68
_journal_paper_doi               10.1107/S0108768193005105
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C4 H16 N1 Na1 O10'
_chemical_formula_sum            'C4 H16 N Na O10'
_chemical_formula_weight         261.16
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.088(2)
_cell_length_b                   14.28(3)
_cell_length_c                   6.1920(10)
_cell_volume                     1069(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    17.22
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_F_000             552
_cod_data_source_file            ab0306.cif
_cod_data_source_block           ab0306b
_cod_original_formula_sum        'C4 H16 N1 Na1 O10'
_cod_database_code               2101075
Structure of sodium ammonium (+)-tartrate tetrahydrate at 200, 151 and 120 K
Brożek, Z.; Stadnicka, K.; Acta Crystallographica Section B 50 (1994) 59–68; doi:10.1107/S0108768193005105

data_2101076
_publ_section_title
;
 Structure of sodium ammonium (+)-tartrate tetrahydrate at 200, 151 and
 120 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              59
_journal_page_last               68
_journal_paper_doi               10.1107/S0108768193005105
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C4 H16 N1 Na1 O10'
_chemical_formula_sum            'C4 H16 N Na O10'
_chemical_formula_weight         261.16
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.065(6)
_cell_length_b                   14.346(7)
_cell_length_c                   6.182(3)
_cell_volume                     1070.0(9)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.72
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             552
_cod_data_source_file            ab0306.cif
_cod_data_source_block           ab0306c
_cod_original_cell_volume        1070.0(10)
_cod_original_formula_sum        'C4 H16 N1 Na1 O10'
_cod_database_code               2101076
Structure determination of the ferroelastic phase of K~3~Na(CrO~4~)~2~ at 200 and 230 K and the redetermination of its parent phase at 290 K
Fábry, J.; Breczewski, T.; Madariaga, G.; Acta Crystallographica Section B 50 (1994) 13–22; doi:10.1107/S0108768193008079

data_2101077
_publ_section_title
;
 Structure determination of the ferroelastic phase of K~3~Na(CrO~4~)~2~
 at 200 and 230 K and the redetermination of its parent phase at 290 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              13
_journal_page_last               22
_journal_paper_doi               10.1107/S0108768193008079
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Cr2 K3 Na O8'
_chemical_formula_weight         372.29
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            1
_cell_length_a                   5.857(3)
_cell_length_b                   5.857(3)
_cell_length_c                   7.521(2)
_cell_volume                     223.44(17)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.833
_exptl_crystal_density_diffrn    2.766
_exptl_crystal_F_000             180
_cod_data_source_file            al0554.cif
_cod_data_source_block           al0554a
_cod_original_cell_volume        223.4
_cod_database_code               2101077
Structure determination of the ferroelastic phase of K~3~Na(CrO~4~)~2~ at 200 and 230 K and the redetermination of its parent phase at 290 K
Fábry, J.; Breczewski, T.; Madariaga, G.; Acta Crystallographica Section B 50 (1994) 13–22; doi:10.1107/S0108768193008079

data_2101078
_publ_section_title
;
 Structure determination of the ferroelastic phase of K~3~Na(CrO~4~)~2~
 at 200 and 230 K and the redetermination of its parent phase at 290 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              13
_journal_page_last               22
_journal_paper_doi               10.1107/S0108768193008079
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Cr2 K3 Na O8'
_chemical_formula_weight         372.29
_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                 89.97(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.128(3)
_cell_length_b                   5.8437(5)
_cell_length_c                   15.022(2)
_cell_volume                     889.1(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.853
_exptl_crystal_density_diffrn    2.780
_exptl_crystal_F_000             720
_cod_data_source_file            al0554.cif
_cod_data_source_block           al0554b
_cod_original_cell_volume        889.1
_cod_database_code               2101078
Structure determination of the ferroelastic phase of K~3~Na(CrO~4~)~2~ at 200 and 230 K and the redetermination of its parent phase at 290 K
Fábry, J.; Breczewski, T.; Madariaga, G.; Acta Crystallographica Section B 50 (1994) 13–22; doi:10.1107/S0108768193008079

data_2101079
_publ_section_title
;
 Structure determination of the ferroelastic phase of K~3~Na(CrO~4~)~2~
 at 200 and 230 K and the redetermination of its parent phase at 290 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              13
_journal_page_last               22
_journal_paper_doi               10.1107/S0108768193008079
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Cr2 K3 Na O8'
_chemical_formula_weight         373.29
_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                 89.967(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.1170(10)
_cell_length_b                   5.843(2)
_cell_length_c                   15.024(2)
_cell_volume                     888.1
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.857
_exptl_crystal_density_diffrn    2.783
_exptl_crystal_F_000             720
_cod_data_source_file            al0554.cif
_cod_database_code               2101079
Structure determination of the ferroelastic phase of K~3~Na(CrO~4~)~2~ at 200 and 230 K and the redetermination of its parent phase at 290 K
Fábry, J.; Breczewski, T.; Madariaga, G.; Acta Crystallographica Section B 50 (1994) 13–22; doi:10.1107/S0108768193008079

data_2101080
_publ_section_title
;
 Structure determination of the ferroelastic phase of K~3~Na(CrO~4~)~2~
 at 200 and 230 K and the redetermination of its parent phase at 290 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              13
_journal_page_last               22
_journal_paper_doi               10.1107/S0108768193008079
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'Cr2 K3 Na O8'
_chemical_formula_weight         372.29
_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                 89.967(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.1170(10)
_cell_length_b                   5.843(2)
_cell_length_c                   15.024(2)
_cell_volume                     888.1
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.857
_exptl_crystal_density_diffrn    2.783
_exptl_crystal_F_000             720
_cod_data_source_file            al0554.cif
_cod_database_code               2101080
Structures and photochemical reactions of 1-(9-anthryl)-2-aroylethylenes: competing <i>cis</i>–<i>trans</i> isomerization and skeletal rearrangement
Mori, Y.; Maeda, K.; Acta Crystallographica Section B 50 (1994) 106–112; doi:10.1107/S0108768193008961

data_2101081
_publ_section_title
;
 Structures and photochemical reactions of
 1-(9-anthryl)-2-aroylethylenes: competing <i>cis</i>--<i>trans</i>
 isomerization and skeletal rearrangement
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              106
_journal_page_last               112
_journal_paper_doi               10.1107/S0108768193008961
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C23 H16 O'
_chemical_formula_weight         308.38
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.992(3)
_cell_length_b                   19.124(4)
_cell_length_c                   5.6140(10)
_cell_volume                     1609.6(5)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71068
_exptl_absorpt_coefficient_mu    0.071
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             648
_cod_data_source_file            as0644.cif
_cod_data_source_block           as0644a
_cod_original_cell_volume        1609.4(6)
_cod_database_code               2101081
Structures and photochemical reactions of 1-(9-anthryl)-2-aroylethylenes: competing <i>cis</i>–<i>trans</i> isomerization and skeletal rearrangement
Mori, Y.; Maeda, K.; Acta Crystallographica Section B 50 (1994) 106–112; doi:10.1107/S0108768193008961

data_2101082
_publ_section_title
;
 Structures and photochemical reactions of
 1-(9-anthryl)-2-aroylethylenes: competing <i>cis</i>--<i>trans</i>
 isomerization and skeletal rearrangement
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              106
_journal_page_last               112
_journal_paper_doi               10.1107/S0108768193008961
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C24 H16 O'
_chemical_formula_weight         320.40
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.71(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.641(5)
_cell_length_b                   13.914(10)
_cell_length_c                   10.399(6)
_cell_volume                     1643.1(17)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71068
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             672
_cod_data_source_file            as0644.cif
_cod_data_source_block           as0644b
_cod_original_cell_volume        1643.1(16)
_cod_database_code               2101082
Structures and photochemical reactions of 1-(9-anthryl)-2-aroylethylenes: competing <i>cis</i>–<i>trans</i> isomerization and skeletal rearrangement
Mori, Y.; Maeda, K.; Acta Crystallographica Section B 50 (1994) 106–112; doi:10.1107/S0108768193008961

data_2101083
_publ_section_title
;
 Structures and photochemical reactions of
 1-(9-anthryl)-2-aroylethylenes: competing <i>cis</i>--<i>trans</i>
 isomerization and skeletal rearrangement
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              106
_journal_page_last               112
_journal_paper_doi               10.1107/S0108768193008961
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C25 H18 O'
_chemical_formula_weight         334.39
_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                 96.76(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.106(4)
_cell_length_b                   25.977(9)
_cell_length_c                   7.478(2)
_cell_volume                     1756.6(11)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71068
_exptl_absorpt_coefficient_mu    0.070
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             704
_cod_data_source_file            as0644.cif
_cod_data_source_block           as0644c
_cod_database_code               2101083
Structures and photochemical reactions of 1-(9-anthryl)-2-aroylethylenes: competing <i>cis</i>–<i>trans</i> isomerization and skeletal rearrangement
Mori, Y.; Maeda, K.; Acta Crystallographica Section B 50 (1994) 106–112; doi:10.1107/S0108768193008961

data_2101084
_publ_section_title
;
 Structures and photochemical reactions of
 1-(9-anthryl)-2-aroylethylenes: competing <i>cis</i>--<i>trans</i>
 isomerization and skeletal rearrangement
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              106
_journal_page_last               112
_journal_paper_doi               10.1107/S0108768193008961
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C25 H18 O'
_chemical_formula_weight         334.39
_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                 95.78(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.032(2)
_cell_length_b                   13.608(3)
_cell_length_c                   10.829(3)
_cell_volume                     1764.0(7)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71068
_exptl_absorpt_coefficient_mu    0.070
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             704
_cod_data_source_file            as0644.cif
_cod_data_source_block           as0644d
_cod_original_cell_volume        1764.1(7)
_cod_database_code               2101084