LMucko/crystallography-open-database huggingface dataset:
Structure of a 2-arylquinoline dimer, a compound with a new ring system
Ammon, H. L.; Reid, T. L.; Acta Crystallographica Section C 49 (1993) 1638–1640; doi:10.1107/S0108270193001374

data_2001389
_publ_section_title
;
 Structure of a 2-arylquinoline dimer, a compound with a new ring
 system
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1638
_journal_page_last               1640
_journal_paper_doi               10.1107/S0108270193001374
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C32 H20 N2'
_chemical_formula_weight         432.52
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 110.21(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   22.566(5)
_cell_length_b                   7.3000(10)
_cell_length_c                   13.532(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      7.9
_cell_volume                     2091.9(9)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_number            2370
_diffrn_reflns_theta_max         69.85
_diffrn_standards_decay_%        1.9
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.58
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   '\y-scan with data from 3 reflections'
_exptl_crystal_colour            'Light yellow--orange'
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_description       'Flat hexagonal plates'
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.13
_refine_ls_extinction_coef       0.327(6)E-6
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_obs   1.63
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     195
_refine_ls_number_reflns         1569
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
' \Sw(F~o~ -- F~c~)^2^ minimized, w = 1/\s^2^(F)'
_refine_ls_wR_factor_obs         0.061
_reflns_number_observed          1569
_reflns_number_total             2130
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hh1026.cif
_cod_data_source_block           hh1026_structure_1_of_1
_cod_original_cell_volume        2085(2)
_cod_database_code               2001389
5,10,15,20-Tetrakis(<i>p</i>-chlorophenyl)porphyrin
Hökelek, T.; Ülkü, D.; Gündüz, N.; Hayvali, M.; Kiliç, Z.; Acta Crystallographica Section C 49 (1993) 1667–1670; doi:10.1107/S0108270193000782

data_2001404
_publ_section_title
;
 5,10,15,20-Tetrakis(<i>p</i>-chlorophenyl)porphyrin
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1667
_journal_page_last               1670
_journal_paper_doi               10.1107/S0108270193000782
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C44 H26 Cl4 N4'
_chemical_formula_weight         752.53
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 96.05(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.776(13)
_cell_length_b                   8.646(3)
_cell_length_c                   14.087(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      6
_cell_volume                     1910.8(18)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5269
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.30
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_description       Plate
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .94
_refine_diff_density_min         -1.95
_refine_ls_goodness_of_fit_obs   'not calculated'
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     235
_refine_ls_number_reflns         1890
_refine_ls_R_factor_obs          0.070
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_wR_factor_obs         0.088
_reflns_number_observed          2259
_reflns_number_total             3638
_reflns_observed_criterion       F>=3\s(F)
_cod_data_source_file            ab1038.cif
_cod_data_source_block           ab1038_structure_1_of_1
_cod_original_cell_volume        1910.7(3)
_cod_database_code               2001404
Structure of La~2~Cu~2~O~5~ by high-resolution synchrotron X-ray powder diffraction
La Placa, S. J.; Bringley, J. F.; Scott, B. A.; Cox, D. E.; Acta Crystallographica Section C 49 (1993) 1415–1417; doi:10.1107/S0108270193001891

data_2001418
_publ_section_title
;
 Structure of La~2~Cu~2~O~5~ by high-resolution synchrotron X-ray
 powder diffraction
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1415
_journal_page_last               1417
_journal_paper_doi               10.1107/S0108270193001891
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Cu2 La2 O5'
_chemical_formula_weight         484.9
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.54900(10)
_cell_length_b                   10.4774(2)
_cell_length_c                   3.87960(10)
_cell_volume                     225.556(8)
_diffrn_radiation_wavelength     1.2000
_exptl_crystal_density_diffrn    7.139
_cod_data_source_file            br1018.cif
_cod_data_source_block           br1018a
_cod_original_cell_volume        225.557(8)
_cod_database_code               2001418
Structure of hexakis(3-methylpyridinium) decavanadate bis(3-methylpyridinium perchlorate) dihydrate
Arrieta, J. M.; Arnaiz, A. R.; Santiago, C.; Lorente, L.; Zúñiga, F. J.; Madariaga, G.; Germain, G.; Vlassi, M.; Acta Crystallographica Section C 49 (1993) 1417–1421; doi:10.1107/S0108270193001362

data_2001419
_publ_section_title
;
 Structure of hexakis(3-methylpyridinium) decavanadate
 bis(3-methylpyridinium perchlorate) dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1417
_journal_page_last               1421
_journal_paper_doi               10.1107/S0108270193001362
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C48 H64 Cl2 N8 O36 V10,2(H2 O1)'
_chemical_formula_sum            'C48 H68 Cl2 N8 O38 V10'
_chemical_formula_weight         1945.4
_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                 108.11(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.580(2)
_cell_length_b                   26.262(5)
_cell_length_c                   11.340(4)
_cell_volume                     3560.9(16)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.38
_exptl_crystal_density_diffrn    1.81
_exptl_crystal_density_meas      1.80(10)
_exptl_crystal_F_000             1960
_cod_data_source_file            ab1007.cif
_cod_data_source_block           ab1007a
_cod_original_cell_volume        3561(2)
_cod_database_code               2001419
Structure of tetrakis(imidazole)copper(II) diiodide
Ballester, J.; Parker, O. J.; Breneman, G. L.; Acta Crystallographica Section C 49 (1993) 1421–1424; doi:10.1107/S0108270193004329

data_2001420
_publ_section_title
;
 Structure of tetrakis(imidazole)copper(II) diiodide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1421
_journal_page_last               1424
_journal_paper_doi               10.1107/S0108270193004329
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H16 Cu1 N8,I2'
_chemical_formula_sum            'C12 H16 Cu I2 N8'
_chemical_formula_weight         589.55
_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                   14.6703(8)
_cell_length_b                   9.4136(5)
_cell_length_c                   13.4665(8)
_cell_volume                     1859.73(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.389
_exptl_crystal_density_diffrn    2.11
_exptl_crystal_F_000             1116
_cod_data_source_file            hh1017.cif
_cod_data_source_block           hh1017a
_cod_original_cell_volume        1859.7
_cod_original_formula_sum        'C12 H16 Cu1 I2 N8'
_cod_database_code               2001420
Structure of tetraphenylphosphonium μ-{[η^4^-2,4-bis(2-hydroxy-2-methylpropanamido)-2,4-dimethyl-3-oxopentane]cobalt(III)}tetranitratocerium(III) dichloromethane
Collins, T. J.; Workman, J. M.; Acta Crystallographica Section C 49 (1993) 1426–1428; doi:10.1107/S0108270193002161

data_2001421
_publ_section_title
;Structure of tetraphenylphosphonium
 \m-{[\h^4^-2,4-bis(2-hydroxy-2-methylpropanamido)-2,4-dimethyl-3-oxopentane]cobalt(III)}tetranitratocerium(III)
 dichloromethane
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1426
_journal_page_last               1428
_journal_paper_doi               10.1107/S0108270193002161
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C64 H66 Ce Cl2 Co N6 O17 P2'
_chemical_formula_weight         1523.2
_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                 105.17(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.168(5)
_cell_length_b                   13.266(2)
_cell_length_c                   24.330(6)
_cell_volume                     6906(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.09
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_F_000             3108
_cod_data_source_file            ab1036.cif
_cod_data_source_block           ab1036a
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-03-24

 Changing the z coordinate of the 'C46' atom from '-.0136(2)' to '.0136(2)'.

 Antanas Vaitkus,
 2017-03-24
;
_cod_original_formula_sum        'C64 H66 Ce1 Cl2 Co1 N6 O17 P2'
_cod_database_code               2001421
Structure of 3-methoxycarbonyl-1-methyl-4-nitropyrazole-5-carboxylic acid monohydrate
Boyd, M.; Atwell, G. J.; Denny, W. A.; Acta Crystallographica Section C 49 (1993) 1429–1430; doi:10.1107/S0108270193003488

data_2001422
_publ_section_title
;
 Structure of 3-methoxycarbonyl-1-methyl-4-nitropyrazole-5-carboxylic
 acid monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1429
_journal_page_last               1430
_journal_paper_doi               10.1107/S0108270193003488
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C7 H9 N3 O7'
_chemical_formula_weight         247.16
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   31.535(8)
_cell_length_b                   14.313(5)
_cell_length_c                   9.4461(3)
_cell_volume                     4263.6(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.113
_exptl_crystal_density_diffrn    1.54
_exptl_crystal_F_000             2048
_cod_data_source_file            hl1001.cif
_cod_data_source_block           hl1001a
_cod_depositor_comments
;

  Adding the _atom_site_type_symbol data item to prevent confusion of
  real atom types with wrong types 'Oh', 'Ha' and 'Hw'.

  Andrius Merkys
  2013-10-15
;
_cod_original_cell_volume        4263.6
_cod_database_code               2001422
Structure of 5,5'-dimethylsilanediyldi(phthalic anhydride): a model system for aromatic polyimides
Ziller, J. W.; Schaber, P. M.; Dinan, F. J.; Acta Crystallographica Section C 49 (1993) 1430–1432; doi:10.1107/S010827019300472X

data_2001423
_publ_section_title
;
 Structure of 5,5'-dimethylsilanediyldi(phthalic anhydride): a model
 system for aromatic polyimides
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1430
_journal_page_last               1432
_journal_paper_doi               10.1107/S010827019300472X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H12 O6 Si'
_chemical_formula_weight         352.4
_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                93.285(14)
_cell_angle_beta                 106.558(13)
_cell_angle_gamma                101.730(13)
_cell_formula_units_Z            2
_cell_length_a                   9.0405(16)
_cell_length_b                   9.1893(15)
_cell_length_c                   10.6043(19)
_cell_volume                     820.5(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.710730
_exptl_absorpt_coefficient_mu    0.167
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_density_meas      1.43
_exptl_crystal_F_000             364
_cod_data_source_file            cr1023.cif
_cod_data_source_block           cr1023a
_cod_original_cell_volume        820.5(2)
_cod_database_code               2001423
Structure of ethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)propenoate
He, Y.; Shi, J.; Su, G.; Acta Crystallographica Section C 49 (1993) 1432–1434; doi:10.1107/S0108270193003580

data_2001424
_publ_section_title
;
 Structure of ethyl 2-cyano-3-(3-hydroxy-4-methoxyphenyl)propenoate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1432
_journal_page_last               1434
_journal_paper_doi               10.1107/S0108270193003580
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C13 H13 N1 O4'
_chemical_formula_sum            'C13 H13 N O4'
_chemical_formula_weight         247.25
_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                 104.16(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.755(5)
_cell_length_b                   12.849(9)
_cell_length_c                   10.420(8)
_cell_volume                     1266.4(15)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.091
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_F_000             520
_cod_data_source_file            mu1043.cif
_cod_data_source_block           mu1043a
_cod_original_cell_volume        1266(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C13 H13 N1 O4'
_cod_database_code               2001424
Structure of <i>o</i>,<i>o</i>'-bis(1-oxo-2,3-dihydro-1<i>H</i>-2-benzopyrrol-2-yl)diphenyl disulfide
Fawcett, J.; Kemmitt, R. D. W.; Russell, D. R.; Serindag, O.; Gok, Y.; Acta Crystallographica Section C 49 (1993) 1434–1436; doi:10.1107/S0108270193003385

data_2001425
_publ_section_title
;Structure of
 <i>o</i>,<i>o</i>'-bis(1-oxo-2,3-dihydro-1<i>H</i>-2-benzopyrrol-2-yl)diphenyl
 disulfide
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1434
_journal_page_last               1436
_journal_paper_doi               10.1107/S0108270193003385
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C28 H20 N2 O2 S2'
_chemical_formula_sum            'C28 H20 N2 O2 S2'
_chemical_formula_weight         456.6
_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.
_cell_angle_beta                 109.60(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   25.05(3)
_cell_length_b                   6.203(2)
_cell_length_c                   15.89(2)
_cell_volume                     2326(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.024
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_F_000             952
_cod_data_source_file            mu1033.cif
_cod_data_source_block           mu1033a
_cod_original_cell_volume        2326
_cod_database_code               2001425
Structure of Na~3~[VMo~12~O~40~].19H~2~O
Zhang, S. W.; Huang, G. Q.; Wei, Y. G.; Shao, M. C.; Tang, Y. Q.; Acta Crystallographica Section C 49 (1993) 1446–1448; doi:10.1107/S0108270193003257

data_2001430
_publ_section_title
;
 Structure of Na~3~[VMo~12~O~40~].19H~2~O
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1446
_journal_page_last               1448
_journal_paper_doi               10.1107/S0108270193003257
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'H38 Mo12 Na3 O59 V'
_chemical_formula_weight         2253.5
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1990)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.334(2)
_cell_length_b                   22.334(2)
_cell_length_c                   22.334(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     11140.4(17)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2455
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.841
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    2.687
_exptl_crystal_description       cubic
_exptl_crystal_F_000             8368
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         2.071
_refine_diff_density_min         -2.99
_refine_ls_goodness_of_fit_obs   26.65
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     51
_refine_ls_number_reflns         405
_refine_ls_R_factor_obs          0.0547
_refine_ls_shift/esd_max         2.071
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0556
_reflns_number_observed          405
_reflns_number_total             449
_reflns_observed_criterion       F>5.0\s(F)
_cod_data_source_file            ha1022.cif
_cod_data_source_block           ha1022_structure_1_of_1
_cod_original_cell_volume        11140(2)
_cod_original_formula_sum        'H38 Mo12 Na3 O59 V1'
_cod_database_code               2001430