LMucko/crystallography-open-database huggingface dataset:
Conformational studies on [16]aneS~4~. Structures of α- and β-[16]aneS~4~ ([16]aneS~4~ = 1,5,9,13-tetrathiacyclohexadecane)
Blake, A. J.; Gould, R. O.; Halcrow, M. A.; Schröder, M.; Acta Crystallographica Section B 49 (1993) 773–779; doi:10.1107/S0108768193001910

data_2101000
_publ_section_title
;
 Conformational studies on [16]aneS~4~. Structures of \a- and
 \b-[16]aneS~4~ ([16]aneS~4~ = 1,5,9,13-tetrathiacyclohexadecane)
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              773
_journal_page_last               779
_journal_paper_doi               10.1107/S0108768193001910
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 H24 S4'
_chemical_formula_weight         296.56
_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                90.0
_cell_angle_beta                 96.108(17)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.5605(19)
_cell_length_b                   8.124(2)
_cell_length_c                   17.662(10)
_cell_volume                     793.3(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    5.227
_exptl_crystal_density_diffrn    1.241
_cod_data_source_file            ha0116.cif
_cod_data_source_block           ha0116b
_cod_original_cell_volume        793.4
_cod_database_code               2101000
Structural and molecular modeling studies of quinazolinone anticonvulsants
Duke, N. E. C.; Codding, P. W.; Acta Crystallographica Section B 49 (1993) 719–726; doi:10.1107/S0108768193000576

data_2101001
_publ_section_title
;
 Structural and molecular modeling studies of quinazolinone
 anticonvulsants
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              719
_journal_page_last               726
_journal_paper_doi               10.1107/S0108768193000576
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H15 N3 O2'
_chemical_formula_weight         341.37
_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                 90.470(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.1646(5)
_cell_length_b                   5.5988(2)
_cell_length_c                   12.389(2)
_cell_volume                     843.75(14)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.731
_exptl_crystal_density_diffrn    1.35
_cod_data_source_file            hh0630.cif
_cod_data_source_block           hh0630a
_cod_original_cell_volume        843.80(10)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_database_code               2101001
Structural and molecular modeling studies of quinazolinone anticonvulsants
Duke, N. E. C.; Codding, P. W.; Acta Crystallographica Section B 49 (1993) 719–726; doi:10.1107/S0108768193000576

data_2101002
_publ_section_title
;
 Structural and molecular modeling studies of quinazolinone
 anticonvulsants
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              719
_journal_page_last               726
_journal_paper_doi               10.1107/S0108768193000576
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H14 Cl N3 O2'
_chemical_formula_weight         375.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 114.481(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.9354(6)
_cell_length_b                   14.5020(10)
_cell_length_c                   13.0190(10)
_cell_volume                     1879.0(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.987
_exptl_crystal_density_diffrn    1.33
_cod_data_source_file            hh0630.cif
_cod_data_source_block           hh0630b
_cod_original_cell_volume        1879.2(2)
_cod_original_formula_sum        'C21 H14 Cl1 N3 O2 '
_cod_database_code               2101002
Structural and molecular modeling studies of quinazolinone anticonvulsants
Duke, N. E. C.; Codding, P. W.; Acta Crystallographica Section B 49 (1993) 719–726; doi:10.1107/S0108768193000576

data_2101003
_publ_section_title
;
 Structural and molecular modeling studies of quinazolinone
 anticonvulsants
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              719
_journal_page_last               726
_journal_paper_doi               10.1107/S0108768193000576
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C22 H17 N3 O2'
_chemical_formula_weight         355.40
_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                 98.21(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.618(2)
_cell_length_b                   30.329(7)
_cell_length_c                   10.456(4)
_cell_volume                     1763.3(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.095
_exptl_crystal_density_diffrn    1.34
_cod_data_source_file            hh0630.cif
_cod_data_source_block           hh0630c
_cod_original_cell_volume        1763.3(9)
_cod_database_code               2101003
Structural and molecular modeling studies of quinazolinone anticonvulsants
Duke, N. E. C.; Codding, P. W.; Acta Crystallographica Section B 49 (1993) 719–726; doi:10.1107/S0108768193000576

data_2101004
_publ_section_title
;
 Structural and molecular modeling studies of quinazolinone
 anticonvulsants
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              719
_journal_page_last               726
_journal_paper_doi               10.1107/S0108768193000576
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H14 Cl N3 O2'
_chemical_formula_weight         375.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   13.9347(7)
_cell_length_b                   9.6794(6)
_cell_length_c                   25.9620(10)
_cell_volume                     3501.7(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    2.132
_exptl_crystal_density_diffrn    1.43
_cod_data_source_file            hh0630.cif
_cod_data_source_block           hh0630d
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C21 H14 N3 O2 Cl1'
_cod_database_code               2101004
Structural and molecular modeling studies of quinazolinone anticonvulsants
Duke, N. E. C.; Codding, P. W.; Acta Crystallographica Section B 49 (1993) 719–726; doi:10.1107/S0108768193000576

data_2101005
_publ_section_title
;
 Structural and molecular modeling studies of quinazolinone
 anticonvulsants
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              719
_journal_page_last               726
_journal_paper_doi               10.1107/S0108768193000576
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C23 H18 N2 O2'
_chemical_formula_weight         354.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   10.2078(4)
_cell_length_b                   10.2370(10)
_cell_length_c                   35.676(3)
_cell_volume                     3728.0(5)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.662
_exptl_crystal_density_diffrn    1.26
_cod_data_source_file            hh0630.cif
_cod_data_source_block           hh0630e
_cod_database_code               2101005
Crystal structure correlations in the photochemistry of dimethyl 9-phenyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section B 49 (1993) 754–760; doi:10.1107/S0108768193001144

data_2101006
_publ_section_title
;
 Crystal structure correlations in the photochemistry of dimethyl
 9-phenyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              754
_journal_page_last               760
_journal_paper_doi               10.1107/S0108768193001144
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C26 H20 O4'
_chemical_formula_weight         396.44
_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                95.710(10)
_cell_angle_beta                 105.140(10)
_cell_angle_gamma                79.610(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7130(10)
_cell_length_b                   11.9910(10)
_cell_length_c                   8.1770(10)
_cell_volume                     995.81(18)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.68
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_F_000             416
_cod_data_source_file            hh0631.cif
_cod_data_source_block           hh0631a
_cod_original_cell_volume        995.9(2)
_cod_database_code               2101006
Crystal structure correlations in the photochemistry of dimethyl 9-phenyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section B 49 (1993) 754–760; doi:10.1107/S0108768193001144

data_2101007
_publ_section_title
;
 Crystal structure correlations in the photochemistry of dimethyl
 9-phenyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              754
_journal_page_last               760
_journal_paper_doi               10.1107/S0108768193001144
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C26 H20 O4'
_chemical_formula_weight         396.44
_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                 95.48(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.206(3)
_cell_length_b                   16.4850(10)
_cell_length_c                   11.758(4)
_cell_volume                     1969.2(9)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.69
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             832
_cod_data_source_file            hh0631.cif
_cod_data_source_block           hh0631b
_cod_original_cell_volume        1969.2(8)
_cod_database_code               2101007
Crystal structure correlations in the photochemistry of dimethyl 9-phenyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
Pokkuluri, P. R.; Scheffer, J. R.; Trotter, J.; Acta Crystallographica Section B 49 (1993) 754–760; doi:10.1107/S0108768193001144

data_2101008
_publ_section_title
;
 Crystal structure correlations in the photochemistry of dimethyl
 9-phenyl-9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              754
_journal_page_last               760
_journal_paper_doi               10.1107/S0108768193001144
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C26 H20 O4'
_chemical_formula_weight         396.44
_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                94.22(2)
_cell_angle_beta                 94.53(2)
_cell_angle_gamma                101.77(2)
_cell_formula_units_Z            4
_cell_length_a                   11.074(2)
_cell_length_b                   25.298(6)
_cell_length_c                   7.668(2)
_cell_volume                     2087.6(8)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.65
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_F_000             832
_cod_data_source_file            hh0631.cif
_cod_data_source_block           hh0631c
_cod_original_cell_volume        2087.5(8)
_cod_database_code               2101008
2-(2,4:3,5-Di-<i>O</i>-benzylidene-<small>D</small>-<i>glycero</i>-<small>D</small>-<i>allo</i>-pentitol-1-yl)pyridine, C~24~H~23~NO~5~
Lenstra, A. T. H.; Geise, H. J.; De Vos, E.; Esmans, E. L.; Alderweireldt, F. C.; Dillen, J. L. M.; Acta Crystallographica Section B 49 (1993) 699–703; doi:10.1107/S0108768192013296

data_2101009
_publ_section_title
;2-(2,4:3,5-Di-<i>O</i>-benzylidene-<small>D</small>-<i>glycero</i>-<small>D</small>-<i>allo</i>-pentitol-1-yl)pyridine,
 C~24~H~23~NO~5~
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              699
_journal_page_last               703
_journal_paper_doi               10.1107/S0108768192013296
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C24 H23 N O5'
_chemical_formula_weight         405.4
_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                   8.7620(10)
_cell_length_b                   13.9840(10)
_cell_length_c                   16.5690(10)
_cell_volume                     2030.2(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.087
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             856
_cod_data_source_file            mu0306.cif
_cod_data_source_block           mu0306a
_cod_original_cell_volume        2030.0(10)
_cod_original_formula_sum        'C24 H23 N1 O5'
_cod_database_code               2101009
Structures of two indolactams
Kawai, T.; Endo, Y.; Shudo, K.; Itai, A.; Yamaguchi, K.; Acta Crystallographica Section B 49 (1993) 769–773; doi:10.1107/S0108768193001806

data_2101010
_publ_section_title
;
 Structures of two indolactams
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              769
_journal_page_last               773
_journal_paper_doi               10.1107/S0108768193001806
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H17 N3 O2'
_chemical_formula_weight         259.31
_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                 113.50(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.48(2)
_cell_length_b                   6.399(3)
_cell_length_c                   13.880(10)
_cell_volume                     1342(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.68
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_F_000             552
_cod_data_source_file            oh0029.cif
_cod_data_source_block           oh0029a
_cod_original_cell_volume        1342.2
_cod_database_code               2101010
Structures of two indolactams
Kawai, T.; Endo, Y.; Shudo, K.; Itai, A.; Yamaguchi, K.; Acta Crystallographica Section B 49 (1993) 769–773; doi:10.1107/S0108768193001806

data_2101011
_publ_section_title
;
 Structures of two indolactams
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              769
_journal_page_last               773
_journal_paper_doi               10.1107/S0108768193001806
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H23 N3 O2'
_chemical_formula_weight         301.39
_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                 92.01(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.248(5)
_cell_length_b                   17.578(5)
_cell_length_c                   6.0100(10)
_cell_volume                     1609.9(7)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.63
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_F_000             648
_cod_data_source_file            oh0029.cif
_cod_data_source_block           oh0029b
_cod_original_cell_volume        1609.7
_cod_database_code               2101011
Structures at 293 and 100 K of β-tetrakis[bis(ethylenedithio)tetrathiafulvalene] tetracyanonickelate(II): β-[BEDT-TTF]~4~[Ni(CN)~4~]
Fettouhi, M.; Ouahab, L.; Grandjean, D.; Toupet, L.; Acta Crystallographica Section B 49 (1993) 685–691; doi:10.1107/S0108768192010279

data_2101012
_publ_section_title
;
 Structures at 293 and 100 K of
 \b-tetrakis[bis(ethylenedithio)tetrathiafulvalene]
 tetracyanonickelate(II): \b-[BEDT-TTF]~4~[Ni(CN)~4~]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              685
_journal_page_last               691
_journal_paper_doi               10.1107/S0108768192010279
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '4(C10 H8 S8),C4 N4 Ni'
_chemical_formula_sum            'C44 H32 N4 Ni S32'
_chemical_formula_weight         1701.53
_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                95.95(5)
_cell_angle_beta                 97.85(5)
_cell_angle_gamma                115.13(5)
_cell_formula_units_Z            1
_cell_length_a                   9.677(7)
_cell_length_b                   10.960(6)
_cell_length_c                   16.392(8)
_cell_volume                     1533.7(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.406
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_F_000             864
_cod_data_source_file            pa0283.cif
_cod_data_source_block           pa0283a
_cod_original_cell_volume        1533(4)
_cod_original_formula_sum        'C44 H32 N4 Ni1 S32'
_cod_database_code               2101012
Structures at 293 and 100 K of β-tetrakis[bis(ethylenedithio)tetrathiafulvalene] tetracyanonickelate(II): β-[BEDT-TTF]~4~[Ni(CN)~4~]
Fettouhi, M.; Ouahab, L.; Grandjean, D.; Toupet, L.; Acta Crystallographica Section B 49 (1993) 685–691; doi:10.1107/S0108768192010279

data_2101013
_publ_section_title
;
 Structures at 293 and 100 K of
 \b-tetrakis[bis(ethylenedithio)tetrathiafulvalene]
 tetracyanonickelate(II): \b-[BEDT-TTF]~4~[Ni(CN)~4~]
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              685
_journal_page_last               691
_journal_paper_doi               10.1107/S0108768192010279
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '4(C10 H8 S8),C4 N4 Ni'
_chemical_formula_sum            'C44 H32 N4 Ni S32'
_chemical_formula_weight         1701.53
_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                95.87(3)
_cell_angle_beta                 98.17(4)
_cell_angle_gamma                115.71(3)
_cell_formula_units_Z            1
_cell_length_a                   9.721(4)
_cell_length_b                   10.761(4)
_cell_length_c                   16.431(5)
_cell_volume                     1506.8(11)
_diffrn_radiation_type           molybdenum
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.431
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_F_000             864
_cod_data_source_file            pa0283.cif
_cod_data_source_block           pa0283b
_cod_original_cell_volume        1507(2)
_cod_original_formula_sum        'C44 H32 N4 Ni1 S32'
_cod_database_code               2101013