LMucko/crystallography-open-database huggingface dataset:
Structure of tri-<i>p</i>-tolylphosphine oxide hemihydrate, P(<i>p</i>-C~6~H~4~CH~3~)~3~O.1/2H~2~O
Churchill, M. R.; See, R. F.; Randall, S. L.; Atwood, J. D.; Acta Crystallographica Section C 49 (1993) 345–347; doi:10.1107/S0108270192006073

data_2001986
_publ_section_title
;
 Structure of tri-<i>p</i>-tolylphosphine oxide hemihydrate,
 P(<i>p</i>-C~6~H~4~CH~3~)~3~O.1/2H~2~O
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              345
_journal_page_last               347
_journal_paper_doi               10.1107/S0108270192006073
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C21 H21 O1 P1,0.5(H2 O1)'
_chemical_formula_sum            'C21 H22 O1.5 P'
_chemical_formula_weight         329.4
_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
_cell_angle_beta                 104.990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.192(3)
_cell_length_b                   12.382(2)
_cell_length_c                   19.353(3)
_cell_volume                     3748.0(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.147
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             1400
_cod_data_source_file            br1002.cif
_cod_data_source_block           br1002_structure_1_of_1
_cod_original_formula_sum        'C21 H22 O1.5 P1'
_cod_database_code               2001986
Low-temperature structures of <i>cis</i>-4-<i>tert</i>-butylcyclohexyl <i>p</i>-nitrobenzoate (1) and <i>trans</i>-4-<i>tert</i>-butylcyclohexyl <i>p</i>-nitrobenzoate (2)
White, J. M.; Robertson, G. B.; Acta Crystallographica Section C 49 (1993) 347–350; doi:10.1107/S0108270192006024

data_2001987
_publ_section_title
;
 Low-temperature structures of <i>cis</i>-4-<i>tert</i>-butylcyclohexyl
 <i>p</i>-nitrobenzoate (1) and
 <i>trans</i>-4-<i>tert</i>-butylcyclohexyl <i>p</i>-nitrobenzoate (2)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              347
_journal_page_last               350
_journal_paper_doi               10.1107/S0108270192006024
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H23 N O4'
_chemical_formula_weight         305.4
_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                111.44(3)
_cell_angle_beta                 100.06(2)
_cell_angle_gamma                96.38(2)
_cell_formula_units_Z            2
_cell_length_a                   6.3555(7)
_cell_length_b                   11.615(4)
_cell_length_c                   12.365(4)
_cell_volume                     821.2(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.6632
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_F_000             328
_cod_data_source_file            hl1002.cif
_cod_data_source_block           hl1002_structure_1_of_2
_cod_depositor_comments
;
 Changing the space group from 'P 1' to '-P 1' after consulting the original
 publication.

 Antanas Vaitkus,
 2017-09-12
;
_cod_original_cell_volume        821.16
_cod_original_sg_symbol_Hall     'P 1'
_cod_original_sg_symbol_H-M      'P 1'
_cod_original_formula_sum        'C17 H23 N1 O4'
_cod_database_code               2001987
Low-temperature structures of <i>cis</i>-4-<i>tert</i>-butylcyclohexyl <i>p</i>-nitrobenzoate (1) and <i>trans</i>-4-<i>tert</i>-butylcyclohexyl <i>p</i>-nitrobenzoate (2)
White, J. M.; Robertson, G. B.; Acta Crystallographica Section C 49 (1993) 347–350; doi:10.1107/S0108270192006024

data_2001988
_publ_section_title
;
 Low-temperature structures of <i>cis</i>-4-<i>tert</i>-butylcyclohexyl
 <i>p</i>-nitrobenzoate (1) and
 <i>trans</i>-4-<i>tert</i>-butylcyclohexyl <i>p</i>-nitrobenzoate (2)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              347
_journal_page_last               350
_journal_paper_doi               10.1107/S0108270192006024
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H23 N O4'
_chemical_formula_weight         305.4
_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                83.15(2)
_cell_angle_beta                 89.730(10)
_cell_angle_gamma                87.94(2)
_cell_formula_units_Z            4
_cell_length_a                   5.9963(7)
_cell_length_b                   15.511(4)
_cell_length_c                   17.244(4)
_cell_volume                     1591.4(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.635
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_F_000             676
_cod_data_source_file            hl1002.cif
_cod_data_source_block           hl1002_structure_2_of_2
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        1591.4
_cod_original_formula_sum        'C17 H23 N1 O4'
_cod_database_code               2001988
Structure of 4'-dimethylamino-4-methyl-4-azastilbenium <i>p</i>-toluenesulfonate hydrate
Bryant, Jnr, G. L.; Yakymyshyn, C. P.; Stewart, K. R.; Acta Crystallographica Section C 49 (1993) 350–351; doi:10.1107/S0108270192005535

data_2001989
_publ_section_title
;
 Structure of 4'-dimethylamino-4-methyl-4-azastilbenium
 <i>p</i>-toluenesulfonate hydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              350
_journal_page_last               351
_journal_paper_doi               10.1107/S0108270192005535
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H19 N2,C7 H7 O3 S1,H2 O1'
_chemical_formula_sum            'C23 H28 N2 O4 S'
_chemical_formula_weight         428.5
_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                80.34(2)
_cell_angle_beta                 80.30(2)
_cell_angle_gamma                77.98(2)
_cell_formula_units_Z            2
_cell_length_a                   8.006(2)
_cell_length_b                   9.548(2)
_cell_length_c                   14.647(12)
_cell_volume                     1069.2(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.0175
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             456
_cod_data_source_file            cr0417.cif
_cod_data_source_block           cr0417_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        1069.2
_cod_original_formula_sum        'C23 H28 N2 O4 S1'
_cod_database_code               2001989
1,3-Dicyanomethylhexahydropyrimidine
Shoja, M.; Saba, S.; Acta Crystallographica Section C 49 (1993) 354–355; doi:10.1107/S0108270192005614

data_2001990
_publ_section_title
;
 1,3-Dicyanomethylhexahydropyrimidine
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              354
_journal_page_last               355
_journal_paper_doi               10.1107/S0108270192005614
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H12 N4'
_chemical_formula_weight         164.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.303(14)
_cell_length_b                   8.7330(10)
_cell_length_c                   12.998(2)
_cell_volume                     897.7(15)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.63
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_F_000             352
_cod_data_source_file            cr0398.cif
_cod_data_source_block           cr0398_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        897.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2001990
Structure of orthorhombic triphenylphosphine oxide: a redetermination at room temperature
Thomas, J. A.; Hamor, T. A.; Acta Crystallographica Section C 49 (1993) 355–357; doi:10.1107/S0108270192006176

data_2001991
_publ_section_title
;
 Structure of orthorhombic triphenylphosphine oxide: a redetermination
 at room temperature
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              355
_journal_page_last               357
_journal_paper_doi               10.1107/S0108270192006176
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H15 O P'
_chemical_formula_weight         278.3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.085(15)
_cell_length_b                   9.149(4)
_cell_length_c                   11.266(5)
_cell_volume                     2998(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.1170
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             1168
_cod_data_source_file            mu1009.cif
_cod_data_source_block           mu1009_structure_1_of_1
_cod_original_cell_volume        2997.9
_cod_original_formula_sum        'C18 H15 O1 P1'
_cod_database_code               2001991
5,7-Dihydroxy-2-(2,3,4-trimethoxyphenyl)-4<i>H</i>-1-benzopyran-4-one (5,7-dihydroxy-2',3',4'-trimethoxyflavone)
Wallet, J.-C.; Wojtczak, A.; Cody, V.; Galitsky, N.; Gaydou, E. M.; Acta Crystallographica Section C 49 (1993) 357–359; doi:10.1107/S010827019200670X

data_2001992
_publ_section_title
;
 5,7-Dihydroxy-2-(2,3,4-trimethoxyphenyl)-4<i>H</i>-1-benzopyran-4-one
 (5,7-dihydroxy-2',3',4'-trimethoxyflavone)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              357
_journal_page_last               359
_journal_paper_doi               10.1107/S010827019200670X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H16 O7'
_chemical_formula_weight         344.32
_symmetry_cell_setting           orthorhombic
_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                   7.7680(10)
_cell_length_b                   26.621(3)
_cell_length_c                   7.4670(10)
_cell_volume                     1544.1(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.926
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             720
_cod_data_source_file            cr1011.cif
_cod_data_source_block           cr1011_structure_1_of_1
_cod_original_cell_volume        1544.1(6)
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               2001992
Structure of 1,3-di-<i>tert</i>-butyl-2,4-dichloro-2,4-bis[1-(trimethylsilyl)vinyl]-1,3-diaza-2,4-disilacyclobutane
Auner, N.; Herdtweck, E.; Penzenstadler, E.; Acta Crystallographica Section C 49 (1993) 359–360; doi:10.1107/S0108270192006899

data_2001993
_publ_section_title
;Structure of
 1,3-di-<i>tert</i>-butyl-2,4-dichloro-2,4-bis[1-(trimethylsilyl)vinyl]-1,3-diaza-2,4-disilacyclobutane
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              359
_journal_page_last               360
_journal_paper_doi               10.1107/S0108270192006899
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H40 Cl2 N2 Si4'
_chemical_formula_weight         467.8
_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                 104.57(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.580(5)
_cell_length_b                   9.803(4)
_cell_length_c                   13.610(7)
_cell_volume                     1366.2(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.42
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             504
_cod_data_source_file            sh1006.cif
_cod_data_source_block           sh1006_structure_1_of_1
_cod_original_cell_volume        1366
_cod_database_code               2001993
Structure de Ln~2~(PO~3~H)~3~.H~2~O (Ln = Pr, Nd)
Foulon, J.-D.; Tijani, N.; Durand, J.; Rafiq, M.; Cot, L.; Acta Crystallographica Section C 49 (1993) 1–4; doi:10.1107/S0108270192004050

data_2002025
_publ_section_title
;
 Structure de Ln~2~(PO~3~H)~3~.H~2~O (Ln = Pr, Nd)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1
_journal_page_last               4
_journal_paper_doi               10.1107/S0108270192004050
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'H5 O10 P3 Pr2'
_chemical_formula_weight         539.8
_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                 109.980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.620(2)
_cell_length_b                   8.0050(10)
_cell_length_c                   13.119(2)
_cell_volume                     949.5(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    10.68
_exptl_crystal_density_diffrn    3.754
_exptl_crystal_density_meas      3.720(10)
_exptl_crystal_F_000             992
_cod_data_source_file            du0341.cif
_cod_data_source_block           du0341_structure_1_of_2
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-15
;
_cod_original_cell_volume        955.4(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2002025
Structure de Ln~2~(PO~3~H)~3~.H~2~O (Ln = Pr, Nd)
Foulon, J.-D.; Tijani, N.; Durand, J.; Rafiq, M.; Cot, L.; Acta Crystallographica Section C 49 (1993) 1–4; doi:10.1107/S0108270192004050

data_2002026
_publ_section_title
;
 Structure de Ln~2~(PO~3~H)~3~.H~2~O (Ln = Pr, Nd)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1
_journal_page_last               4
_journal_paper_doi               10.1107/S0108270192004050
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'H5 Nd2 O10 P3'
_chemical_formula_weight         546.4
_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                 108.950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.581(2)
_cell_length_b                   7.980(2)
_cell_length_c                   13.056(3)
_cell_volume                     944.1(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    11.51
_exptl_crystal_density_diffrn    3.845
_exptl_crystal_density_meas      3.810(10)
_exptl_crystal_F_000             1000
_cod_data_source_file            du0341.cif
_cod_data_source_block           du0341_structure_2_of_2
_cod_depositor_comments
;
 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-15
;
_cod_original_cell_volume        944.2(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2002026
Structure of a new ternary chalcogenide: FeTa(μ~4~-Te)(μ~3~-Te)~2~
Liu, S.-X.; Cai, G.-L.; Huang, J.-L.; Acta Crystallographica Section C 49 (1993) 4–7; doi:10.1107/S010827019200355X

data_2002027
_publ_section_title
;
 Structure of a new ternary chalcogenide: FeTa(\m~4~-Te)(\m~3~-Te)~2~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              4
_journal_page_last               7
_journal_paper_doi               10.1107/S010827019200355X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Fe Ta Te3'
_chemical_formula_weight         619.59
_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                 109.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.407(4)
_cell_length_b                   3.625(3)
_cell_length_c                   9.966(3)
_cell_volume                     252.8(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    41.098
_exptl_crystal_density_diffrn    8.138
_exptl_crystal_F_000             510
_cod_data_source_file            he0023.cif
_cod_data_source_block           he0023_structure_1_of_1
_cod_original_cell_volume        252.8(2)
_cod_original_formula_sum        'Fe1 Ta1 Te3'
_cod_database_code               2002027
Structure of disulfuryl difluoride at 100 K
Blake, A. J.; Žák, Z.; Acta Crystallographica Section C 49 (1993) 7–9; doi:10.1107/S0108270192005547

data_2002028
_publ_section_title
;
 Structure of disulfuryl difluoride at 100 K
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              7
_journal_page_last               9
_journal_paper_doi               10.1107/S0108270192005547
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'F2 O5 S2'
_chemical_formula_weight         182.07
_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_Hall           'P -4 2n'
_space_group_name_H-M_alt        'P -4 21 c'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.5214(5)
_cell_length_b                   7.5214(5)
_cell_length_c                   9.2610(10)
_cell_volume                     523.91(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.975
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_F_000             360
_cod_data_source_file            ha0109.cif
_cod_data_source_block           ha0109_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-04-20
;
_cod_original_cell_volume        523.9
_cod_original_sg_symbol_H-M      'P -4 21/c'
_cod_database_code               2002028
Structure of the stable isomer of the bis(ethane-1,2-diamine)(<i>N</i>-methylethane-1,2-diamine)cobalt(III) cation, [Co(meen)(en)~2~]^3+^
Searle, G. H.; Tiekink, E. R. T.; Atkinson, I. M.; Keene, F. R.; Acta Crystallographica Section C 49 (1993) 13–16; doi:10.1107/S0108270192005092

data_2002029
_publ_section_title
;
 Structure of the stable isomer of the
 bis(ethane-1,2-diamine)(<i>N</i>-methylethane-1,2-diamine)cobalt(III)
 cation, [Co(meen)(en)~2~]^3+^
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              13
_journal_page_last               16
_journal_paper_doi               10.1107/S0108270192005092
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H26 Co1 N6,3(Cl1 O4),H2 O1'
_chemical_formula_sum            'C7 H28 Cl3 Co N6 O13'
_chemical_formula_weight         569.6
_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                 90.300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2800(10)
_cell_length_b                   13.905(2)
_cell_length_c                   14.533(2)
_cell_volume                     2077.4(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    1.284
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_F_000             1176
_cod_data_source_file            as0569.cif
_cod_data_source_block           as0569_structure_1_of_1
_cod_original_cell_volume        2077(2)
_cod_original_formula_sum        'C7 H28 Cl3 Co1 N6 O13'
_cod_database_code               2002029