LMucko/crystallography-open-database huggingface dataset:
Structures of two crystal forms of the host-guest complex between <i>trans</i>-3,3'-bis(diphenylhydroxymethyl)azobenzene and acetone
Hamada, K.; Oh-hira, M.; Fujiwara, T.; Toda, F.; Acta Crystallographica Section C 48 (1992) 1969–1971; doi:10.1107/S0108270192002245

data_2000439
_publ_section_title
;
 Structures of two crystal forms of the host-guest complex between
 <i>trans</i>-3,3'-bis(diphenylhydroxymethyl)azobenzene and acetone
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1969
_journal_page_last               1971
_journal_paper_doi               10.1107/S0108270192002245
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C38 H30 N2 O2,C3 H6 O1'
_chemical_formula_sum            'C41 H36 N2 O3'
_chemical_formula_weight         604.7
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 107.83(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.782(2)
_cell_length_b                   8.744(3)
_cell_length_c                   23.386(3)
_cell_volume                     3266.9(13)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.62
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_meas      1.227
_exptl_crystal_F_000             1280
_cod_data_source_file            as0561.cif
_cod_data_source_block           as0561b
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        3267.0(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2000439
A rational approach to screen for hydrated forms of the pharmaceutical derivative magnesium naproxen using liquid-assisted grinding
Friščić, Tomislav; Halasz, Ivan; Strobridge, Fiona C.; Dinnebier, Robert E.; Stein, Robin S.; Fábián, László; Curfs, Caroline; CrystEngComm 13 (2011) 3125–; doi:10.1039/c0ce00894j

data_7205856
_publ_section_title
;
 A rational approach to screen for hydrated forms of the pharmaceutical
 derivative magnesium naproxen using liquid-assisted grinding
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              3125
_journal_paper_doi               10.1039/c0ce00894j
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C28 H26 Mg1 O10'
_chemical_formula_sum            'C28 H26 Mg O10'
_chemical_formula_weight         546.82
_space_group_IT_number           19
_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            2
_cell_length_a                   43.6732(37)
_cell_length_b                   5.88876(52)
_cell_length_c                   5.14629(39)
_cell_measurement_temperature    291
_cell_volume                     1323.53(19)
_diffrn_ambient_temperature      291
_diffrn_measurement_device_type
;
Bruker D8 Advance in Debye-Scherrer geometry
;
_diffrn_radiation_type           'Cu K\a_1'
_diffrn_radiation_wavelength     1.54059
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.372
_pd_proc_ls_profile_function
;
Calculated from fundamental parameters
;
_pd_proc_ls_prof_R_factor        0.0486
_pd_proc_ls_prof_wR_factor       0.0641
_refine_ls_goodness_of_fit_all   1.71
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     67
_refine_ls_R_Fsqd_factor         0.0253
_refine_ls_shift/su_max          <0.01
_refine_ls_structure_factor_coef Fsqd
_cod_data_source_file            c0ce00894j.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P212121
_cod_original_formula_sum        'C28 H26 Mg1 O10'
_cod_database_code               7205856
Structure of 2,3-naphthalenedicarboxylic acid
Fitzgerald, L. J.; Gerkin, R. E.; Acta Crystallographica Section C 48 (1992) 1971–1975; doi:10.1107/S0108270192003226

data_2000440
_publ_section_title
;
 Structure of 2,3-naphthalenedicarboxylic acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1971
_journal_page_last               1975
_journal_paper_doi               10.1107/S0108270192003226
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C12 H8 O4'
_chemical_formula_weight         216.2
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.81(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.087(2)
_cell_length_b                   19.222(3)
_cell_length_c                   9.552(2)
_cell_volume                     932.0(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.109
_exptl_crystal_density_diffrn    1.54
_exptl_crystal_F_000             448
_cod_data_source_file            st0572.cif
_cod_data_source_block           st0572a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        932.0(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2000440
Structure of 9-epiquinine hydrochloride dihydrate <i>versus</i> antimalarial activity
Karle, J. M.; Karle, I. L.; Acta Crystallographica Section C 48 (1992) 1975–1980; doi:10.1107/S0108270192002373

data_2000441
_publ_section_title
;
 Structure of 9-epiquinine hydrochloride dihydrate <i>versus</i>
 antimalarial activity
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1975
_journal_page_last               1980
_journal_paper_doi               10.1107/S0108270192002373
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C20 H25 N2 O2,Cl,2(H2 O)'
_chemical_formula_sum            'C20 H29 Cl N2 O4'
_chemical_formula_weight         396.9
_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                   8.059(2)
_cell_length_b                   11.537(3)
_cell_length_c                   22.311(6)
_cell_volume                     2074.4(9)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    1.858
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             848
_cod_data_source_file            cr0388.cif
_cod_data_source_block           cr0388a
_cod_original_cell_volume        2074.1(9)
_cod_database_code               2000441
Structure of pentacyclo[8.5.0.0^2,7^.0^4,13^.0^5,1^]pentadeca-8,14-diene-3,6-dione
Nethaji, M.; Pattabhi, V.; Harikrishna Reddy, S.; Acta Crystallographica Section C 48 (1992) 1980–1981; doi:10.1107/S0108270192002154

data_2000442
_publ_section_title
;
 Structure of
 pentacyclo[8.5.0.0^2,7^.0^4,13^.0^5,1^]pentadeca-8,14-diene-3,6-dione
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1980
_journal_page_last               1981
_journal_paper_doi               10.1107/S0108270192002154
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C15 H14 O2'
_chemical_formula_weight         226.27
_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                 101.160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7505(9)
_cell_length_b                   16.484(2)
_cell_length_c                   8.7383(9)
_cell_volume                     1095.3(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             480
_cod_data_source_file            ab0267.cif
_cod_data_source_block           ab0267a
_cod_original_cell_volume        1095.2(2)
_cod_database_code               2000442
Structure of the charge-transfer complex of (DBTTF)(BTDA-TCNQ)
Iwasaki, K.; Ida, T.; Kawamoto, A.; Ugawa, A.; Yamashita, Y.; Yakushi, K.; Suzuki, T.; Acta Crystallographica Section C 48 (1992) 1982–1984; doi:10.1107/S0108270192003445

data_2000443
_publ_section_title
;
 Structure of the charge-transfer complex of (DBTTF)(BTDA-TCNQ)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1982
_journal_page_last               1984
_journal_paper_doi               10.1107/S0108270192003445
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C26 H8 N8 S6'
_chemical_formula_weight         624.8
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.940(3)
_cell_length_b                   13.551(3)
_cell_length_c                   7.440(2)
_cell_volume                     1304.6(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.496
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_density_meas      1.60
_exptl_crystal_F_000             632
_cod_data_source_file            as0570.cif
_cod_data_source_block           as0570a
_cod_database_code               2000443
Structures of the isomeric triazene 1-oxides 3-(4-ethoxycarbonylphenyl)-1-methyltriazene 1-oxide (1) and 3-(2-ethoxycarbonylphenyl)-1-methyltriazene 1-oxide (2)
Vaughan, K.; Cameron, L. M.; Christie, S.; Zaworotko, M. J.; Acta Crystallographica Section C 48 (1992) 1985–1988; doi:10.1107/S0108270192003329

data_2000444
_publ_section_title
;
 Structures of the isomeric triazene 1-oxides
 3-(4-ethoxycarbonylphenyl)-1-methyltriazene 1-oxide (1) and
 3-(2-ethoxycarbonylphenyl)-1-methyltriazene 1-oxide (2)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1985
_journal_page_last               1988
_journal_paper_doi               10.1107/S0108270192003329
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C10 H13 N3 O3'
_chemical_formula_weight         223.2
_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                 100.434(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5055(13)
_cell_length_b                   25.201(3)
_cell_length_c                   8.1241(19)
_cell_volume                     1108.5(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70926
_exptl_absorpt_coefficient_mu    0.09
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_F_000             472
_cod_data_source_file            br0018.cif
_cod_data_source_block           br0018a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        1108.5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2000444
Structures of the isomeric triazene 1-oxides 3-(4-ethoxycarbonylphenyl)-1-methyltriazene 1-oxide (1) and 3-(2-ethoxycarbonylphenyl)-1-methyltriazene 1-oxide (2)
Vaughan, K.; Cameron, L. M.; Christie, S.; Zaworotko, M. J.; Acta Crystallographica Section C 48 (1992) 1985–1988; doi:10.1107/S0108270192003329

data_2000445
_publ_section_title
;
 Structures of the isomeric triazene 1-oxides
 3-(4-ethoxycarbonylphenyl)-1-methyltriazene 1-oxide (1) and
 3-(2-ethoxycarbonylphenyl)-1-methyltriazene 1-oxide (2)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1985
_journal_page_last               1988
_journal_paper_doi               10.1107/S0108270192003329
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C10 H13 N3 O3'
_chemical_formula_weight         223.2
_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                 110.85(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.963(9)
_cell_length_b                   8.1716(8)
_cell_length_c                   11.212(7)
_cell_volume                     1109.9(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.70926
_exptl_absorpt_coefficient_mu    0.09
_exptl_crystal_density_diffrn    1.34
_exptl_crystal_F_000             472
_cod_data_source_file            br0018.cif
_cod_data_source_block           br0018b
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        1109.9
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2000445
Intramolecular interactions in 3,3'-dinitro-2,2'-bipyridine
Rice, C. R.; Wallis, J. D.; Povey, D. C.; Acta Crystallographica Section C 48 (1992) 1988–1991; doi:10.1107/S0108270192003251

data_2000446
_publ_section_title
;
 Intramolecular interactions in 3,3'-dinitro-2,2'-bipyridine
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1988
_journal_page_last               1991
_journal_paper_doi               10.1107/S0108270192003251
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C10 H6 N4 O4'
_chemical_formula_weight         246.2
_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                 104.90(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.259(7)
_cell_length_b                   13.111(4)
_cell_length_c                   9.978(4)
_cell_volume                     1044.1(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.12
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_F_000             504
_cod_data_source_file            al0537.cif
_cod_data_source_block           al0537a
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        1044.1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2000446
Structure and conformation of <i>N</i>-(4-methyl-2-pyridyl)-<i>p</i>-chlorophenylsuccinimide
Karolak-Wojciechowska, J.; Kwiatkowski, W.; Karczmarzyk, Z.; Zejc, A.; Obniska, J.; Acta Crystallographica Section C 48 (1992) 1991–1994; doi:10.1107/S0108270192002853

data_2000447
_publ_section_title
;
 Structure and conformation of
 <i>N</i>-(4-methyl-2-pyridyl)-<i>p</i>-chlorophenylsuccinimide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1991
_journal_page_last               1994
_journal_paper_doi               10.1107/S0108270192002853
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C16 H13 Cl N2 O2'
_chemical_formula_weight         300.74
_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                78.48(2)
_cell_angle_beta                 80.86(2)
_cell_angle_gamma                87.04(3)
_cell_formula_units_Z            4
_cell_length_a                   10.330(2)
_cell_length_b                   10.958(2)
_cell_length_c                   13.251(3)
_cell_volume                     1450.8(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.4
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             624
_cod_data_source_file            cr0364.cif
_cod_data_source_block           cr0364a
_cod_original_formula_sum        'C16 H13 Cl1 N2 O2'
_cod_database_code               2000447
Structure of a phenylhydrazone of diacetone protected 3-keto-glucose
Qing, C. Y.; de Wit, D.; van Rantwijk, F.; van Koningsveld, H.; Maat, L.; Acta Crystallographica Section C 48 (1992) 1994–1996; doi:10.1107/S0108270192002798

data_2000448
_publ_section_title
;
 Structure of a phenylhydrazone of diacetone protected 3-keto-glucose
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1994
_journal_page_last               1996
_journal_paper_doi               10.1107/S0108270192002798
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H24 N2 O5'
_chemical_formula_weight         348.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.867(2)
_cell_length_b                   5.7900(10)
_cell_length_c                   14.740(2)
_cell_volume                     924.3(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.099
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_F_000             372
_cod_data_source_file            al0535.cif
_cod_data_source_block           al0535a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-02
;
_cod_original_cell_volume        924.3(8)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2000448
Structures of 4β-(nitromethyl)-2α,6α-diphenyl-4α-piperidinol and 4β-(nitromethyl)-2β,6β-diphenyl-4α-piperidinol
Singh, P.; Levine, S. G.; Kasdorf, K.; Acta Crystallographica Section C 48 (1992) 1996–2000; doi:10.1107/S0108270192003482

data_2000449
_publ_section_title
;
 Structures of 4\b-(nitromethyl)-2\a,6\a-diphenyl-4\a-piperidinol and
 4\b-(nitromethyl)-2\b,6\b-diphenyl-4\a-piperidinol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1996
_journal_page_last               2000
_journal_paper_doi               10.1107/S0108270192003482
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H20 N2 O3'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.548(6)
_cell_length_b                   19.590(11)
_cell_length_c                   7.729(3)
_cell_volume                     1597.1(14)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.08
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_F_000             664
_cod_data_source_file            cr0293.cif
_cod_data_source_block           cr0293a
_cod_original_cell_volume        1597.0(10)
_cod_database_code               2000449
Structures of 4β-(nitromethyl)-2α,6α-diphenyl-4α-piperidinol and 4β-(nitromethyl)-2β,6β-diphenyl-4α-piperidinol
Singh, P.; Levine, S. G.; Kasdorf, K.; Acta Crystallographica Section C 48 (1992) 1996–2000; doi:10.1107/S0108270192003482

data_2000450
_publ_section_title
;
 Structures of 4\b-(nitromethyl)-2\a,6\a-diphenyl-4\a-piperidinol and
 4\b-(nitromethyl)-2\b,6\b-diphenyl-4\a-piperidinol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1996
_journal_page_last               2000
_journal_paper_doi               10.1107/S0108270192003482
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C18 H20 N2 O3'
_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                68.42(4)
_cell_angle_beta                 89.46(4)
_cell_angle_gamma                79.82(3)
_cell_formula_units_Z            2
_cell_length_a                   5.573(2)
_cell_length_b                   11.852(6)
_cell_length_c                   13.440(7)
_cell_volume                     811.0(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.08
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_F_000             664
_cod_data_source_file            cr0293.cif
_cod_data_source_block           cr0293b
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        810.9(6)
_cod_database_code               2000450