LMucko/crystallography-open-database huggingface dataset:
Structure determination of organic compounds using an in-laboratory rapid X-ray measurement system – comparison with structures determined by a four-circle diffractometer
Iwasaki, F.; Sakuratani, M.; Kaneko, H.; Yasui, M.; Kamiya, N.; Iwasaki, H.; Acta Crystallographica Section B 51 (1995) 1028–1035; doi:10.1107/S0108768195006914

data_2101379
_publ_section_title
;
 Structure determination of organic compounds using an in-laboratory
 rapid X-ray measurement system -- comparison with structures
 determined by a four-circle diffractometer
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1028
_journal_page_last               1035
_journal_paper_doi               10.1107/S0108768195006914
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C20 H30 O4'
_chemical_formula_weight         334.46
_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                 104.820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8850(10)
_cell_length_b                   10.1690(10)
_cell_length_c                   17.5970(10)
_cell_volume                     1883.1(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      1.184
_cod_data_source_file            as0654.cif
_cod_database_code               2101379
Structure determination of organic compounds using an in-laboratory rapid X-ray measurement system – comparison with structures determined by a four-circle diffractometer
Iwasaki, F.; Sakuratani, M.; Kaneko, H.; Yasui, M.; Kamiya, N.; Iwasaki, H.; Acta Crystallographica Section B 51 (1995) 1028–1035; doi:10.1107/S0108768195006914

data_2101380
_publ_section_title
;
 Structure determination of organic compounds using an in-laboratory
 rapid X-ray measurement system -- comparison with structures
 determined by a four-circle diffractometer
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1028
_journal_page_last               1035
_journal_paper_doi               10.1107/S0108768195006914
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C20 H30 O4'
_chemical_formula_weight         334.46
_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                 104.820(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8850(10)
_cell_length_b                   10.1690(10)
_cell_length_c                   17.597(2)
_cell_volume                     1883.1(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.075
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      1.184
_cod_data_source_file            as0654.cif
_cod_database_code               2101380
Structure determination of organic compounds using an in-laboratory rapid X-ray measurement system ‒ comparison with structures determined by a four-circle diffractometer
Iwasaki, F.; Sakuratani, M.; Kaneko, H.; Yasui, M.; Kamiya, N.; Iwasaki, H.; Acta Crystallographica Section B 51 (1995) 1028–1035; doi:10.1107/S0108768195006914

data_2101381
_publ_section_title
;
 Structure determination of organic compounds using an in-laboratory
 rapid X-ray measurement system -- comparison with structures
 determined by a four-circle diffractometer
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1028
_journal_page_last               1035
_journal_paper_doi               10.1107/S0108768195006914
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C21 H21 Bi Cl2'
_chemical_formula_weight         553.28
_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                 117.36(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.410(14)
_cell_length_b                   19.748(8)
_cell_length_c                   15.415(2)
_cell_volume                     4166(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    8.698
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_density_meas      1.777
_cod_data_source_file            as0654.cif
_cod_data_source_block           as0654e
_cod_original_cell_volume        4166(8)
_cod_original_formula_sum        'C21 H21 Bi1 Cl2'
_cod_database_code               2101381
Electron density ‒ structure relationships in some perovskite-type compounds
Hester, J. R.; Maslen, E. N.; Acta Crystallographica Section B 51 (1995) 913–920; doi:10.1107/S0108768195003405

data_2101382
_publ_section_title
;
 Electron density -- structure relationships in some perovskite-type
 compounds
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              913
_journal_page_last               920
_journal_paper_doi               10.1107/S0108768195003405
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'F6 K2 Si'
_chemical_formula_weight         220.27
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.046(2)
_cell_length_b                   8.046(2)
_cell_length_c                   8.046(2)
_cell_volume                     520.9(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.09
_exptl_crystal_density_diffrn    2.81(2)
_exptl_crystal_F_000             424
_cod_data_source_file            as0671.cif
_cod_data_source_block           as0671a
_cod_original_formula_sum        'F6 K2 Si1'
_cod_database_code               2101382
A synchrotron X-ray study of the electron density in YFeO~3~
du Boulay, D.; Maslen, E. N.; Streltsov, V. A.; Ishizawa, N.; Acta Crystallographica Section B 51 (1995) 921–929; doi:10.1107/S0108768195004010

data_2101386
_publ_section_title
;
 A synchrotron X-ray study of the electron density in YFeO~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              921
_journal_page_last               929
_journal_paper_doi               10.1107/S0108768195004010
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'Fe O3 Y'
_chemical_formula_weight         192.76
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.5877(3)
_cell_length_b                   7.5951(4)
_cell_length_c                   5.2743(2)
_cell_volume                     223.837(19)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    29.82
_exptl_crystal_density_diffrn    5.719
_exptl_crystal_F_000             356
_cod_data_source_file            as0680.cif
_cod_data_source_block           as0680a
_cod_original_cell_volume        223.84(2)
_cod_original_formula_sum        'Fe1 O3 Y1'
_cod_database_code               2101386
Electron density and optical anisotropy in rhombohedral carbonates. III. Synchrotron X-ray studies of CaCO~3~, MgCO~3~ and MnCO~3~
Maslen, E. N.; Streltsov, V. A.; Streltsova, N. R.; Ishizawa, N.; Acta Crystallographica Section B 51 (1995) 929–939; doi:10.1107/S0108768195006434

data_2101387
_publ_section_title
;
 Electron density and optical anisotropy in rhombohedral carbonates.
 III. Synchrotron X-ray studies of CaCO~3~, MgCO~3~ and MnCO~3~
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              929
_journal_page_last               939
_journal_paper_doi               10.1107/S0108768195006434
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C Mn O3'
_chemical_formula_weight         114.95
_chemical_name_mineral           Rhodochrosite
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            6
_cell_length_a                   4.7730(10)
_cell_length_b                   4.7730(10)
_cell_length_c                   15.6420(10)
_cell_volume                     308.60(10)
_database_code_amcsd             0009892
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    5.86
_exptl_crystal_density_diffrn    3.711
_exptl_crystal_F_000             330
_cod_data_source_file            as0682.cif
_cod_original_sg_symbol_H-M      'R -3 c {hexagonal axes}'
_cod_original_formula_sum        'C1 Mn1 O3'
_cod_database_code               2101387
Structural features of four tryptophan metabolite–picric acid molecular complexes
Nagata, H.; In, Y.; Doi, M.; Ishida, T.; Wakahara, A.; Acta Crystallographica Section B 51 (1995) 1051–1058; doi:10.1107/S0108768195005349

data_2101388
_publ_section_title
;
 Structural features of four tryptophan metabolite--picric acid
 molecular complexes
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1051
_journal_page_last               1058
_journal_paper_doi               10.1107/S0108768195005349
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H13 N5 O8'
_chemical_formula_weight         403.315
_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                91.10(3)
_cell_angle_beta                 106.76(3)
_cell_angle_gamma                77.24(4)
_cell_formula_units_Z            2
_cell_length_a                   8.027(3)
_cell_length_b                   15.900(8)
_cell_length_c                   7.176(2)
_cell_volume                     854.3(6)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.997
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      1.547(3)
_exptl_crystal_F_000             416
_cod_data_source_file            as0686.cif
_cod_data_source_block           as0686a
_cod_original_cell_volume        854.4(6)
_cod_database_code               2101388
Structural features of four tryptophan metabolite–picric acid molecular complexes
Nagata, H.; In, Y.; Doi, M.; Ishida, T.; Wakahara, A.; Acta Crystallographica Section B 51 (1995) 1051–1058; doi:10.1107/S0108768195005349

data_2101389
_publ_section_title
;
 Structural features of four tryptophan metabolite--picric acid
 molecular complexes
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1051
_journal_page_last               1058
_journal_paper_doi               10.1107/S0108768195005349
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H11 N5 O7'
_chemical_formula_weight         385.299
_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                95.98(2)
_cell_angle_beta                 105.090(10)
_cell_angle_gamma                96.64(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9300(10)
_cell_length_b                   16.166(3)
_cell_length_c                   6.7770(10)
_cell_volume                     825.0(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.965
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      1.539(3)
_exptl_crystal_F_000             396
_cod_data_source_file            as0686.cif
_cod_data_source_block           as0686b
_cod_original_cell_volume        824.9(3)
_cod_database_code               2101389
Structural features of four tryptophan metabolite–picric acid molecular complexes
Nagata, H.; In, Y.; Doi, M.; Ishida, T.; Wakahara, A.; Acta Crystallographica Section B 51 (1995) 1051–1058; doi:10.1107/S0108768195005349

data_2101390
_publ_section_title
;
 Structural features of four tryptophan metabolite--picric acid
 molecular complexes
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1051
_journal_page_last               1058
_journal_paper_doi               10.1107/S0108768195005349
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C16 H12 N4 O9'
_chemical_formula_weight         404.300
_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                93.78(6)
_cell_angle_beta                 99.96(7)
_cell_angle_gamma                100.19(3)
_cell_formula_units_Z            2
_cell_length_a                   7.628(5)
_cell_length_b                   16.715(6)
_cell_length_c                   6.850(2)
_cell_volume                     842.4(7)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.075
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      1.576(3)
_exptl_crystal_F_000             416
_cod_data_source_file            as0686.cif
_cod_data_source_block           as0686c
_cod_original_cell_volume        842.5(7)
_cod_database_code               2101390
Structural features of four tryptophan metabolite‒picric acid molecular complexes
Nagata, H.; In, Y.; Doi, M.; Ishida, T.; Wakahara, A.; Acta Crystallographica Section B 51 (1995) 1051–1058; doi:10.1107/S0108768195005349

data_2101391
_publ_section_title
;
 Structural features of four tryptophan metabolite--picric acid
 molecular complexes
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              1051
_journal_page_last               1058
_journal_paper_doi               10.1107/S0108768195005349
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C17 H17 N5 O8'
_chemical_formula_weight         419.358
_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                90.0
_cell_angle_beta                 91.90(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   25.086(2)
_cell_length_b                   6.7220(10)
_cell_length_c                   22.507(2)
_cell_volume                     3793.2(7)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.914
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      1.460(3)
_exptl_crystal_F_000             1744
_cod_data_source_file            as0686.cif
_cod_data_source_block           as0686d
_cod_original_cell_volume        3793.4(6)
_cod_database_code               2101391
Structure-activity relationships of inotropic bipyridines: crystallographic analysis of four milrinone analogues
Wojtczak, A.; Cody, V.; Acta Crystallographica Section B 51 (1995) 981–986; doi:10.1107/S0108768195000395

data_2101392
_publ_section_title
;
 Structure-activity relationships of inotropic bipyridines:
 crystallographic analysis of four milrinone analogues
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              981
_journal_page_last               986
_journal_paper_doi               10.1107/S0108768195000395
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C12 H9 N3 O1'
_chemical_formula_sum            'C12 H9 N3 O'
_chemical_formula_weight         211.23
_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                 95.600(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   13.152(2)
_cell_length_b                   8.987(2)
_cell_length_c                   16.538
_cell_volume                     1945.4(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.090
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_F_000             880
_cod_data_source_file            bk0018.cif
_cod_data_source_block           bk0018a
_cod_original_formula_sum        'C12 H9 N3 O1'
_cod_database_code               2101392
Structure-activity relationships of inotropic bipyridines: crystallographic analysis of four milrinone analogues
Wojtczak, A.; Cody, V.; Acta Crystallographica Section B 51 (1995) 981–986; doi:10.1107/S0108768195000395

data_2101393
_publ_section_title
;
 Structure-activity relationships of inotropic bipyridines:
 crystallographic analysis of four milrinone analogues
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              981
_journal_page_last               986
_journal_paper_doi               10.1107/S0108768195000395
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C13 H11 N3 O1'
_chemical_formula_sum            'C13 H11 N3 O'
_chemical_formula_weight         225.25
_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                81.31(2)
_cell_angle_beta                 85.28(2)
_cell_angle_gamma                66.02(2)
_cell_formula_units_Z            2
_cell_length_a                   6.7040(10)
_cell_length_b                   6.8460(10)
_cell_length_c                   13.273(3)
_cell_volume                     550.06(19)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_F_000             236
_cod_data_source_file            bk0018.cif
_cod_data_source_block           bk0018b
_cod_original_cell_volume        550.0(2)
_cod_original_formula_sum        'C13 H11 N3 O1'
_cod_database_code               2101393
Structure-activity relationships of inotropic bipyridines: crystallographic analysis of four milrinone analogues
Wojtczak, A.; Cody, V.; Acta Crystallographica Section B 51 (1995) 981–986; doi:10.1107/S0108768195000395

data_2101394
_publ_section_title
;
 Structure-activity relationships of inotropic bipyridines:
 crystallographic analysis of four milrinone analogues
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              981
_journal_page_last               986
_journal_paper_doi               10.1107/S0108768195000395
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C11 H16 Cl1 N3 O3'
_chemical_formula_sum            'C11 H16 Cl N3 O3'
_chemical_formula_weight         273.72
_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                77.20(2)
_cell_angle_beta                 87.94(2)
_cell_angle_gamma                83.58(2)
_cell_formula_units_Z            4
_cell_length_a                   7.200(2)
_cell_length_b                   10.695(2)
_cell_length_c                   17.556(4)
_cell_volume                     1309.9(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.293
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_F_000             576
_cod_data_source_file            bk0018.cif
_cod_data_source_block           bk0018c
_cod_original_cell_volume        1310.0(7)
_cod_original_formula_sum        'C11 H16 Cl1 N3 O3'
_cod_database_code               2101394
Structure-activity relationships of inotropic bipyridines: crystallographic analysis of four milrinone analogues
Wojtczak, A.; Cody, V.; Acta Crystallographica Section B 51 (1995) 981–986; doi:10.1107/S0108768195000395

data_2101395
_publ_section_title
;
 Structure-activity relationships of inotropic bipyridines:
 crystallographic analysis of four milrinone analogues
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              981
_journal_page_last               986
_journal_paper_doi               10.1107/S0108768195000395
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C11 H11 N3 O1'
_chemical_formula_sum            'C11 H11 N3 O'
_chemical_formula_weight         201.23
_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                 105.2800(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.5350(9)
_cell_length_b                   14.310(2)
_cell_length_c                   7.4961(8)
_cell_volume                     986.7(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             424
_cod_data_source_file            bk0018.cif
_cod_data_source_block           bk0018d
_cod_original_cell_volume        986.7(4)
_cod_original_formula_sum        'C11 H11 N3 O1'
_cod_database_code               2101395