LMucko/crystallography-open-database huggingface dataset:
Structure of [Et~4~N][InI{Co(CO)~4~}~3~]
Clarkson, L. M.; Farrugia, L. J.; Norman, N. C.; Acta Crystallographica Section C 47 (1991) 2525–2526; doi:10.1107/S0108270191007795

data_2000137
_publ_section_title
;
 Structure of [Et~4~N][InI{Co(CO)~4~}~3~]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2525
_journal_page_last               2526
_journal_paper_doi               10.1107/S0108270191007795
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C8 H20 N1,C12 Co3 I1 In1 O12'
_chemical_formula_sum            'C20 H20 Co3 I In N O12'
_chemical_formula_weight         884.9
_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                 92.110(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3410(10)
_cell_length_b                   16.5510(10)
_cell_length_c                   16.4290(10)
_cell_volume                     3081.7(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.36
_exptl_crystal_density_diffrn    1.91
_exptl_crystal_F_000             1704
_cod_data_source_file            mu0266.cif
_cod_data_source_block           mu0266a
_cod_original_formula_sum        'C20 H20 Co3 I1 In1 N1 O12'
_cod_database_code               2000137
Structure of bis(1-ethyl-3-<i>p</i>-nitrophenyltriazene 1-oxide)nickel(II)
Ciunik, Z.; Wolny, J. A.; Rudolf, M. F.; Acta Crystallographica Section C 47 (1991) 2539–2541; doi:10.1107/S0108270191006613

data_2000138
_publ_section_title
;
 Structure of bis(1-ethyl-3-<i>p</i>-nitrophenyltriazene
 1-oxide)nickel(II)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2539
_journal_page_last               2541
_journal_paper_doi               10.1107/S0108270191006613
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C16 H18 N8 Ni O6'
_chemical_formula_weight         477.08
_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                 98.820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2000(10)
_cell_length_b                   8.6580(10)
_cell_length_c                   12.6540(10)
_cell_volume                     996.02(18)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.726
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             492
_cod_data_source_file            ab0218.cif
_cod_data_source_block           ab0218a
_cod_original_cell_volume        996.0(2)
_cod_original_formula_sum        'C16 H18 N8 Ni1 O6'
_cod_database_code               2000138
Structure of the organic semiconducting radical cation salt [2,3;7,8-bis(ethylenedioxy)thianthrene] hexafluoroarsenate
Noreland, J.; Olovsson, G.; Olovsson, I.; Acta Crystallographica Section C 47 (1991) 2542–2545; doi:10.1107/S0108270191007849

data_2000139
_publ_section_title
;
 Structure of the organic semiconducting radical cation salt
 [2,3;7,8-bis(ethylenedioxy)thianthrene] hexafluoroarsenate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2542
_journal_page_last               2545
_journal_paper_doi               10.1107/S0108270191007849
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C16 H12 O4 S2,As1 F6'
_chemical_formula_sum            'C16 H12 As F6 O4 S2'
_chemical_formula_weight         521.30
_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                 94.22(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.992(2)
_cell_length_b                   10.6120(10)
_cell_length_c                   9.3730(10)
_cell_volume                     1784.7(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.20
_exptl_crystal_density_diffrn    1.94
_exptl_crystal_F_000             1036
_cod_data_source_file            ab0221.cif
_cod_data_source_block           ab0221a
_cod_original_cell_volume        1784.9(3)
_cod_original_formula_sum        'C16 H12 As1 F6 O4 S2'
_cod_database_code               2000139
Structure of a new form of octaethylporphyrinato(methyl)rhodium(III)
Whang, D.; Kim, K.; Acta Crystallographica Section C 47 (1991) 2547–2550; doi:10.1107/S0108270191008053

data_2000140
_publ_section_title
;
 Structure of a new form of octaethylporphyrinato(methyl)rhodium(III)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2547
_journal_page_last               2550
_journal_paper_doi               10.1107/S0108270191008053
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C37 H47 N4 Rh'
_chemical_formula_weight         650.72
_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                108.030(10)
_cell_angle_beta                 105.410(10)
_cell_angle_gamma                100.920(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9730(10)
_cell_length_b                   11.8750(10)
_cell_length_c                   14.2110(10)
_cell_volume                     1621.3(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7093
_exptl_absorpt_coefficient_mu    0.55
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             684
_cod_data_source_file            as0498.cif
_cod_data_source_block           as0498a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-07

 Marking atoms "C28" and "C28'" as belonging to disorder sites '1' and '2'
 with the occupancies of 0.52 and 0.48 respectively after consulting the
 original publication.

 Antanas Vaitkus,
 2017-08-07
;
_cod_original_cell_volume        1616.0(7)
_cod_original_formula_sum        'C37 H47 N4 Rh1'
_cod_database_code               2000140
Structure of 2,3-dicyclohexyl-6,7-dihydro-5<i>H</i>-2aλ^4^-thia-2,3,4a,7a-tetraazacyclopent[<i>cd</i>]indene-1(2<i>H</i>),4(2<i>H</i>)-diselone
Billing, D. G.; Boeyens, J. C. A.; Denner, L.; Hellyar, M. D.; Lai, L.-L.; Matthee, A. J.; Reid, D. H.; Acta Crystallographica Section C 47 (1991) 2564–2567; doi:10.1107/S0108270191004262

data_2000141
_publ_section_title
;Structure of
 2,3-dicyclohexyl-6,7-dihydro-5<i>H</i>-2a\l^4^-thia-2,3,4a,7a-tetraazacyclopent[<i>cd</i>]indene-1(2<i>H</i>),4(2<i>H</i>)-diselone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2564
_journal_page_last               2567
_journal_paper_doi               10.1107/S0108270191004262
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C18 H28 N4 S Se2'
_chemical_formula_weight         490.435
_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                 101.4(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.455(9)
_cell_length_b                   19.990(6)
_cell_length_c                   16.430(10)
_cell_volume                     2078(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    3.549
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_F_000             992
_cod_data_source_file            hu0351.cif
_cod_data_source_block           hu0351a
_cod_original_cell_volume        2078.90
_cod_original_formula_sum        'C18 H28 N4 S1 Se2'
_cod_database_code               2000141
Structure of β-ammoniumpropionitrile hemifumarate
Fawcett, S. M.; Sawyer, L.; Blake, A. J.; Acta Crystallographica Section C 47 (1991) 2569–2572; doi:10.1107/S0108270191004420

data_2000142
_publ_section_title
;
 Structure of \b-ammoniumpropionitrile hemifumarate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2569
_journal_page_last               2572
_journal_paper_doi               10.1107/S0108270191004420
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'C3 H7 N2,0.5(C4 H2 O4)'
_chemical_formula_sum            'C5 H8 N2 O2'
_chemical_formula_weight         128.12
_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                 97.08(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.163(2)
_cell_length_b                   23.472(13)
_cell_length_c                   5.458(3)
_cell_volume                     656.4(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54179
_exptl_absorpt_coefficient_mu    0.819
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             272
_cod_data_source_file            li0070.cif
_cod_data_source_block           li0070a
_cod_original_cell_volume        656.4
_cod_database_code               2000142
Structure of 3-methoxypyrazine-2-carbaldehyde 2,4-dinitrophenylhydrazone
Peters, D. A.; Beddoes, R. L.; Allway, P. A.; Joule, J. A.; Acta Crystallographica Section C 47 (1991) 2588–2591; doi:10.1107/S0108270191005942

data_2000143
_publ_section_title
;
 Structure of 3-methoxypyrazine-2-carbaldehyde
 2,4-dinitrophenylhydrazone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2588
_journal_page_last               2591
_journal_paper_doi               10.1107/S0108270191005942
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C12 H10 N6 O5'
_chemical_formula_weight         318.25
_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                 108.246(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.1026(9)
_cell_length_b                   9.404(2)
_cell_length_c                   21.372(2)
_cell_volume                     1355.7(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.026
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             656
_cod_data_source_file            he0016.cif
_cod_data_source_block           he0016a
_cod_original_cell_volume        1355.8(7)
_cod_database_code               2000143
Structure of cortivazol, 11β,17α,21-trihydroxy-6,16α-dimethyl-2'-phenyl-2'<i>H</i>-pregna-2,4,6-trieno[3,2-<i>c</i>]pyrazol-20-one 21-acetate
Czerwinski, E. W.; Acta Crystallographica Section C 47 (1991) 2598–2603; doi:10.1107/S0108270191006200

data_2000144
_publ_section_title
;Structure of cortivazol,
 11\b,17\a,21-trihydroxy-6,16\a-dimethyl-2'-phenyl-2'<i>H</i>-pregna-2,4,6-trieno[3,2-<i>c</i>]pyrazol-20-one
 21-acetate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2598
_journal_page_last               2603
_journal_paper_doi               10.1107/S0108270191006200
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C32 H38 N2 O5'
_chemical_formula_weight         530.7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.95(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.638(6)
_cell_length_b                   6.234(2)
_cell_length_c                   15.262(3)
_cell_volume                     2908.1(12)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.62
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_F_000             1136
_cod_data_source_file            cr0326.cif
_cod_data_source_block           cr0326a
_cod_original_cell_volume        2907.9
_cod_database_code               2000144
Structures of colchicine analogues. IV. An aminodibromoallocolchicine, C~20~H~22~Br~2~N~2~O~4~
Mackay, M. F.; Sengupta, S.; Lacey, E.; Burden, P.; Acta Crystallographica Section C 47 (1991) 2615–2618; doi:10.1107/S0108270191006534

data_2000145
_publ_section_title
;
 Structures of colchicine analogues. IV. An aminodibromoallocolchicine,
 C~20~H~22~Br~2~N~2~O~4~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2615
_journal_page_last               2618
_journal_paper_doi               10.1107/S0108270191006534
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C20 H22 Br2 N2 O4'
_chemical_formula_weight         514.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.331(2)
_cell_length_b                   9.4720(10)
_cell_length_c                   8.3110(10)
_cell_volume                     2070.9(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    4.88
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             1032
_cod_data_source_file            ha0043.cif
_cod_data_source_block           ha0043a
_cod_original_cell_volume        2070.9(2)
_cod_database_code               2000145
Structure of pannarin: a natural depsidone
Blaser, D.; Stoeckli-Evans, H.; Acta Crystallographica Section C 47 (1991) 2624–2626; doi:10.1107/S010827019100776X

data_2000146
_publ_section_title
;
 Structure of pannarin: a natural depsidone
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2624
_journal_page_last               2626
_journal_paper_doi               10.1107/S010827019100776X
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C18 H15 Cl O6'
_chemical_formula_weight         362.8
_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                 95.090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.3010(10)
_cell_length_b                   22.832(3)
_cell_length_c                   16.531(2)
_cell_volume                     1616.9(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.26
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_meas      1.44
_exptl_crystal_F_000             752
_cod_data_source_file            ha0068.cif
_cod_data_source_block           ha0068a
_cod_original_cell_volume        1616.9
_cod_original_formula_sum        'C18 H15 Cl1 O6'
_cod_database_code               2000146
Structure of 3',5'-di-<i>O</i>-acetyl-<i>N</i>^4^-methoxycytosine
Van Meervelt, L.; Acta Crystallographica Section C 47 (1991) 2635–2637; doi:10.1107/S0108270191007187

data_2000147
_publ_section_title
;
 Structure of 3',5'-di-<i>O</i>-acetyl-<i>N</i>^4^-methoxycytosine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2635
_journal_page_last               2637
_journal_paper_doi               10.1107/S0108270191007187
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C14 H19 N3 O7'
_chemical_formula_weight         341.32
_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                   11.219(8)
_cell_length_b                   12.136(7)
_cell_length_c                   12.324(7)
_cell_volume                     1678.0(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.118
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_density_meas      1.34(2)
_exptl_crystal_F_000             720
_cod_data_source_file            ha0047.cif
_cod_data_source_block           ha0047a
_cod_original_cell_volume        1678(3)
_cod_database_code               2000147
High-temperature synthesis and structure redetermination of Te~4~I~4~
Cai, G.-L.; Liu, S.-X.; Huang, J.-L.; Acta Crystallographica Section C 47 (1991) 2642–2644; doi:10.1107/S0108270191005656

data_2000148
_publ_section_title
;
 High-temperature synthesis and structure redetermination of Te~4~I~4~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2642
_journal_page_last               2644
_journal_paper_doi               10.1107/S0108270191005656
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'I4 Te4'
_chemical_formula_weight         1018.02
_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                103.05(2)
_cell_angle_beta                 104.370(10)
_cell_angle_gamma                90.080(10)
_cell_formula_units_Z            2
_cell_length_a                   8.0210(10)
_cell_length_b                   9.952(2)
_cell_length_c                   7.995(2)
_cell_volume                     601.2(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    19.317
_exptl_crystal_density_diffrn    5.500
_exptl_crystal_F_000             840
_cod_data_source_file            he0011.cif
_cod_data_source_block           he0011a
_cod_original_cell_volume        614.7(2)
_cod_database_code               2000148
A redetermination of the trigonal silver fulminate structure
Britton, D.; Acta Crystallographica Section C 47 (1991) 2646–2647; doi:10.1107/S0108270191008855

data_2000149
_publ_section_title
;
 A redetermination of the trigonal silver fulminate structure
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2646
_journal_page_last               2647
_journal_paper_doi               10.1107/S0108270191008855
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C Ag N O'
_chemical_formula_weight         149.89
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3*'
_symmetry_space_group_name_H-M   'R -3 :R'
_cell_angle_alpha                115.73(3)
_cell_angle_beta                 115.73(3)
_cell_angle_gamma                115.73(3)
_cell_formula_units_Z            6
_cell_length_a                   9.087(3)
_cell_length_b                   9.087(3)
_cell_length_c                   9.087(3)
_cell_volume                     390.6(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    7.35
_exptl_crystal_density_diffrn    3.820(10)
_exptl_crystal_F_000             408
_cod_data_source_file            cr0363.cif
_cod_data_source_block           cr0363a
_cod_original_cell_volume        391.0(10)
_cod_original_sg_symbol_H-M      'R -3 {rhombohedral axes}'
_cod_original_formula_sum        'C1 Ag1 N1 O1'
_cod_database_code               2000149
Structure of a new form of triphenyltin(IV) isothiocyanate
Khoo, L. E.; Chen, X.-M.; Mak, T. C. W.; Acta Crystallographica Section C 47 (1991) 2647–2649; doi:10.1107/S0108270191007710

data_2000150
_publ_section_title
;
 Structure of a new form of triphenyltin(IV) isothiocyanate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2647
_journal_page_last               2649
_journal_paper_doi               10.1107/S0108270191007710
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         '3(C6 H5),C1 N1 S1 Sn1'
_chemical_formula_sum            'C19 H15 N S Sn'
_chemical_formula_weight         408.10
_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                   8.966(2)
_cell_length_b                   14.552(5)
_cell_length_c                   13.085(4)
_cell_volume                     1707.2(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.66
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_F_000             808
_cod_data_source_file            as0502.cif
_cod_data_source_block           as0502a
_cod_original_cell_volume        1707.4(7)
_cod_original_formula_sum        'C19 H15 N1 S1 Sn1'
_cod_database_code               2000150