LMucko/crystallography-open-database huggingface dataset:
Structure of 2-(4-aminophenyl)-1,3-propanedinitrile
Robinson, P. D.; Bausch, M. J.; Jirka, G. P.; Acta Crystallographica Section C 48 (1992) 554–556; doi:10.1107/S0108270191010880

data_2001019
_publ_section_title
;
 Structure of 2-(4-aminophenyl)-1,3-propanedinitrile
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              554
_journal_page_last               556
_journal_paper_doi               10.1107/S0108270191010880
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C9 H7 N3'
_chemical_formula_weight         157.17
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.758(5)
_cell_length_b                   16.795(6)
_cell_length_c                   5.646(4)
_cell_volume                     830.5(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             328
_cod_data_source_file            cr0366.cif
_cod_data_source_block           cr0366a
_cod_original_cell_volume        831.0(10)
_cod_database_code               2001019
Structure of <i>N</i>,<i>N</i>-bis(2,3,4,5,6-pentafluorophenyl)oxamide
Yamaguchi, K.; Matsumura, G.; Haga, N.; Shudo, K.; Acta Crystallographica Section C 48 (1992) 558–559; doi:10.1107/S0108270191009757

data_2001020
_publ_section_title
;
 Structure of <i>N</i>,<i>N</i>-bis(2,3,4,5,6-pentafluorophenyl)oxamide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              558
_journal_page_last               559
_journal_paper_doi               10.1107/S0108270191009757
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C14 H2 F10 N2 O2'
_chemical_formula_weight         420.16
_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                 111.680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2060(10)
_cell_length_b                   4.9900(10)
_cell_length_c                   10.964(3)
_cell_volume                     722.2(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54050
_exptl_absorpt_coefficient_mu    1.974
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_F_000             412
_cod_data_source_file            as0521.cif
_cod_data_source_block           as0521a
_cod_original_cell_volume        722.30(10)
_cod_database_code               2001020
Structure of <i>N</i>-(2,3,5,6-tetrafluoropyridyl)-<i>N</i>'-phenylurea
Yamaguchi, K.; Matsumura, G.; Haga, N.; Shudo, K.; Acta Crystallographica Section C 48 (1992) 559–561; doi:10.1107/S0108270191009769

data_2001021
_publ_section_title
;
 Structure of
 <i>N</i>-(2,3,5,6-tetrafluoropyridyl)-<i>N</i>'-phenylurea
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              559
_journal_page_last               561
_journal_paper_doi               10.1107/S0108270191009769
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C12 H7 F4 N3 O'
_chemical_formula_weight         285.20
_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                 96.470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5940(10)
_cell_length_b                   24.316(4)
_cell_length_c                   6.298(4)
_cell_volume                     1155.6(8)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54050
_exptl_absorpt_coefficient_mu    1.322
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             576
_cod_data_source_file            as0522.cif
_cod_data_source_block           as0522a
_cod_original_cell_volume        1155.7(3)
_cod_original_formula_sum        'C12 H7 F4 N3 O1'
_cod_database_code               2001021
Structure of a benzoyl derivative of an epidioxy-containing tobacco cembranoid
Berg, J.-E.; Wahlberg, I.; Acta Crystallographica Section C 48 (1992) 564–566; doi:10.1107/S0108270191010363

data_2001022
_publ_section_title
;
 Structure of a benzoyl derivative of an epidioxy-containing tobacco
 cembranoid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              564
_journal_page_last               566
_journal_paper_doi               10.1107/S0108270191010363
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C27 H36 O6'
_chemical_formula_weight         456.58
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.131(2)
_cell_length_b                   11.629(9)
_cell_length_c                   25.203(7)
_cell_volume                     2676(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.606
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             984
_cod_data_source_file            ab0226.cif
_cod_data_source_block           ab0226a
_cod_depositor_comments
;
 Marking atoms 'C(15A)', 'C(16A)', 'C(17A)' and 'C(15B)', 'C(16B)', 'C(17B)'
 as belonging to disorder group '1' and '2' with the occupancies of 0.327
 and 0.673 respectively after consulting the original publication.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_cell_volume        2676.1(2)
_cod_database_code               2001022
Structure of a 7,8-epoxycembranoid isolated from tobacco
Berg, J.-E.; Wahlberg, I.; Acta Crystallographica Section C 48 (1992) 566–568; doi:10.1107/S0108270191010326

data_2001023
_publ_section_title
;
 Structure of a 7,8-epoxycembranoid isolated from tobacco
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              566
_journal_page_last               568
_journal_paper_doi               10.1107/S0108270191010326
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C20 H34 O3,H2 O1'
_chemical_formula_sum            'C20 H36 O4'
_chemical_formula_weight         340.5
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.808(2)
_cell_length_b                   8.019(4)
_cell_length_c                   13.755(3)
_cell_volume                     1041.3(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.0687
_exptl_crystal_density_diffrn    1.086
_exptl_crystal_F_000             376
_cod_data_source_file            ab0228.cif
_cod_data_source_block           ab0228a
_cod_database_code               2001023
Structure of 6-fluoro-1β,2β-methylene-3,20-dioxo-9β,10α-pregna-4,6-dien-17α-yl acetate
Wawrzak, Z.; Griffin, J. F.; Strong, P. D.; Duax, W. L.; Acta Crystallographica Section C 48 (1992) 570–572; doi:10.1107/S0108270191010715

data_2001024
_publ_section_title
;
 Structure of
 6-fluoro-1\b,2\b-methylene-3,20-dioxo-9\b,10\a-pregna-4,6-dien-17\a-yl
 acetate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              570
_journal_page_last               572
_journal_paper_doi               10.1107/S0108270191010715
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C24 H29 F O4'
_chemical_formula_weight         400.5
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2070(10)
_cell_length_b                   14.7150(10)
_cell_length_c                   11.5720(10)
_cell_volume                     2078.6(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.762
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_F_000             856
_cod_data_source_file            cr0365.cif
_cod_data_source_block           cr0365_structure_1_of_1
_cod_original_cell_volume        2078.7(5)
_cod_original_formula_sum        'C24 H29 F1 O4'
_cod_database_code               2001024
Structure of sesamin
Baures, P. W.; Miski, M.; Eggleston, D. S.; Acta Crystallographica Section C 48 (1992) 574–576; doi:10.1107/S010827019101034X

data_2001025
_publ_section_title
;
 Structure of sesamin
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              574
_journal_page_last               576
_journal_paper_doi               10.1107/S010827019101034X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C20 H18 O6'
_chemical_formula_weight         354.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.67(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.976(4)
_cell_length_b                   6.960(4)
_cell_length_c                   11.906(4)
_cell_volume                     825.0(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.0988
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             372
_cod_data_source_file            st0541.cif
_cod_data_source_block           st0541a
_cod_original_cell_volume        824.9(7)
_cod_database_code               2001025
Structure of 4-methoxybenzophenone
Guo, S.; Su, G.; Pan, F.; He, Y.; Acta Crystallographica Section C 48 (1992) 576–578; doi:10.1107/S0108270191010351

data_2001026
_publ_section_title
;
 Structure of 4-methoxybenzophenone
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              576
_journal_page_last               578
_journal_paper_doi               10.1107/S0108270191010351
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C14 H12 O2'
_chemical_formula_weight         212.25
_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                108.25(2)
_cell_angle_beta                 109.91(2)
_cell_angle_gamma                88.17(3)
_cell_formula_units_Z            4
_cell_length_a                   9.636(5)
_cell_length_b                   13.906(4)
_cell_length_c                   9.293(4)
_cell_volume                     1108.0(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.079
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_F_000             448
_cod_data_source_file            mu0277.cif
_cod_data_source_block           mu0277a
_cod_database_code               2001026
Structure of a styrylbenzoxazole derivative
Muir, M. M.; Cox, O.; Bernard, L.; Muir, J. A.; Acta Crystallographica Section C 48 (1992) 583–585; doi:10.1107/S0108270191011009

data_2001027
_publ_section_title
;
 Structure of a styrylbenzoxazole derivative
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              583
_journal_page_last               585
_journal_paper_doi               10.1107/S0108270191011009
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C15 H9 Cl N2 O3'
_chemical_formula_weight         300.70
_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
_cell_angle_beta                 114.77(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.030(3)
_cell_length_b                   13.550(10)
_cell_length_c                   15.400(10)
_cell_volume                     1332.0(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.294
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_F_000             616
_cod_data_source_file            st0539.cif
_cod_data_source_block           st0539a
_cod_original_cell_volume        1332(3)
_cod_original_formula_sum        'C15 H9 Cl1 N2 O3'
_cod_database_code               2001027
Structures of a pair of diastereomeric salts of ephedrine and fluoro-substituted cyclic phosphoric acid
Bruins Slot, H. J.; Leusen, F. J. J.; van der Haest, A. D.; van Bolhuis, F.; Acta Crystallographica Section C 48 (1992) 587–590; doi:10.1107/S0108270191011204

data_2001028
_publ_section_title
;
 Structures of a pair of diastereomeric salts of ephedrine and
 fluoro-substituted cyclic phosphoric acid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              587
_journal_page_last               590
_journal_paper_doi               10.1107/S0108270191011204
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C10 H16 N1 O1,C11 H13 F1 O4 P1'
_chemical_formula_sum            'C21 H29 F N O5 P'
_chemical_formula_weight         425.436
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1220(10)
_cell_length_b                   7.8260(10)
_cell_length_c                   13.7150(10)
_cell_volume                     1084.95(19)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.1599
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             452
_cod_data_source_file            ab0244.cif
_cod_data_source_block           ab0244a
_cod_original_cell_volume        1085.0(2)
_cod_original_formula_sum        'C21 H29 F1 N1 O5 P1'
_cod_database_code               2001028
Structures of a pair of diastereomeric salts of ephedrine and fluoro-substituted cyclic phosphoric acid
Bruins Slot, H. J.; Leusen, F. J. J.; van der Haest, A. D.; van Bolhuis, F.; Acta Crystallographica Section C 48 (1992) 587–590; doi:10.1107/S0108270191011204

data_2001029
_publ_section_title
;
 Structures of a pair of diastereomeric salts of ephedrine and
 fluoro-substituted cyclic phosphoric acid
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              587
_journal_page_last               590
_journal_paper_doi               10.1107/S0108270191011204
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C10 H16 N1 O1,C11 H13 F1 O4 P1'
_chemical_formula_sum            'C21 H29 F N O5 P'
_chemical_formula_weight         425.436
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.14(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.6790(10)
_cell_length_b                   8.1150(10)
_cell_length_c                   13.7970(10)
_cell_volume                     1072.8(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.1617
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             452
_cod_data_source_file            ab0244.cif
_cod_data_source_block           ab0244b
_cod_original_formula_sum        'C21 H29 F1 N1 O5 P1'
_cod_database_code               2001029
Structure of a nucleoside analogue 2',3'-dideoxy-3',5-difluorouridine
Everaert, D. H.; Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.; Van Aerschot, A.; Herdewijn, P.; Acta Crystallographica Section C 48 (1992) 590–592; doi:10.1107/S0108270191011022

data_2001030
_publ_section_title
;
 Structure of a nucleoside analogue 2',3'-dideoxy-3',5-difluorouridine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              590
_journal_page_last               592
_journal_paper_doi               10.1107/S0108270191011022
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C9 H10 F2 N2 O4'
_chemical_formula_weight         248.19
_chemical_name_systematic
;
 1-(2,3-Dideoxy-3-fluoro-\b-D-erythro-pento-furanosyl)-5-fluorouracil
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.308(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8653(2)
_cell_length_b                   11.1843(7)
_cell_length_c                   15.9975(12)
_cell_volume                     1047.68(11)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.250
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_meas      1.58
_exptl_crystal_F_000             512
_cod_data_source_file            ge0282.cif
_cod_data_source_block           ge0282a
_cod_depositor_comments
;
 Adding the _chemical_name_systematic data item.

 Antanas Vaitkus,
 2017-08-07

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

 Marking atoms "O51'A" and "O51'A" as belonging to disorder sites '1' and '2'
 with the occupancies of 0.5 after consulting the original publication.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_cell_volume        1047.70(10)
_cod_database_code               2001030
Structure of K~2~Mn(SeO~3~)~2~, a further buetschliite-type selenite
Wildner, M.; Acta Crystallographica Section C 48 (1992) 595–; doi:10.1107/S0108270191012350

data_2001032
_publ_section_title
;
 Structure of K~2~Mn(SeO~3~)~2~, a further buetschliite-type selenite
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              595
_journal_paper_doi               10.1107/S0108270191012350
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'K2 Mn O6 Se2'
_chemical_formula_weight         387.05
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.6150(10)
_cell_length_b                   5.6150(10)
_cell_length_c                   18.667(3)
_cell_volume                     509.69(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    13.45
_exptl_crystal_density_diffrn    3.784
_exptl_crystal_F_000             537
_cod_data_source_file            bx0571.cif
_cod_data_source_block           bx0571a
_cod_original_cell_volume        509.6(2)
_cod_original_sg_symbol_H-M      'R -3m'
_cod_original_formula_sum        'K2 Mn1 O6 Se2'
_cod_database_code               2001032
Structure of a thallium(I) transition-metal carbonyl salt Tl[Fe(CO)~3~(NO)]
Clarkson, L. M.; Clegg, W.; Hockless, D. C. R.; Norman, N. C.; Acta Crystallographica Section C 48 (1992) 236–239; doi:10.1107/S0108270191010405

data_2001033
_publ_section_title
;
 Structure of a thallium(I) transition-metal carbonyl salt
 Tl[Fe(CO)~3~(NO)]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              236
_journal_page_last               239
_journal_paper_doi               10.1107/S0108270191010405
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C3 Fe1 N1 O4,Tl1'
_chemical_formula_sum            'C3 Fe N O4 Tl'
_chemical_formula_weight         374.25
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.8530(10)
_cell_length_b                   8.8530(10)
_cell_length_c                   8.8530(10)
_cell_volume                     693.86(14)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    25.48
_exptl_crystal_density_diffrn    3.582
_exptl_crystal_F_000             656
_cod_data_source_file            al0488.cif
_cod_data_source_block           al0488a
_cod_original_cell_volume        693.8
_cod_original_formula_sum        'C3 Fe1 N1 O4 Tl1'
_cod_database_code               2001033