LMucko/crystallography-open-database huggingface dataset:
Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists
Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.; Acta Crystallographica Section B 50 (1994) 221–243; doi:10.1107/S0108768193010407

data_2101114
_publ_section_title
;
 Structures of histamine H~1~-receptor antagonists derived from the
 cimetidine group of histamine H~2~-receptor antagonists
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              221
_journal_page_last               243
_journal_paper_doi               10.1107/S0108768193010407
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H19 Br N4 O2'
_chemical_formula_weight         275.33
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.90(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   16.359(3)
_cell_length_b                   10.469(6)
_cell_length_c                   18.339(4)
_cell_volume                     3140(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    2.60
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_F_000             1176
_cod_data_source_file            ha0121.cif
_cod_data_source_block           ha0121b
_cod_original_cell_volume        3140.49
_cod_database_code               2101114
Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists
Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.; Acta Crystallographica Section B 50 (1994) 221–243; doi:10.1107/S0108768193010407

data_2101115
_publ_section_title
;
 Structures of histamine H~1~-receptor antagonists derived from the
 cimetidine group of histamine H~2~-receptor antagonists
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              221
_journal_page_last               243
_journal_paper_doi               10.1107/S0108768193010407
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H16 Br N5 O S'
_chemical_formula_weight         358.26
_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                95.77(2)
_cell_angle_beta                 113.86(2)
_cell_angle_gamma                106.910(10)
_cell_formula_units_Z            4
_cell_length_a                   14.295(2)
_cell_length_b                   12.447(2)
_cell_length_c                   9.917(2)
_cell_volume                     1495.2(6)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    5.096
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_F_000             728
_cod_data_source_file            ha0121.cif
_cod_data_source_block           ha0121c
_cod_original_cell_volume        1495.18
_cod_database_code               2101115
Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists
Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.; Acta Crystallographica Section B 50 (1994) 221–243; doi:10.1107/S0108768193010407

data_2101116
_publ_section_title
;
 Structures of histamine H~1~-receptor antagonists derived from the
 cimetidine group of histamine H~2~-receptor antagonists
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              221
_journal_page_last               243
_journal_paper_doi               10.1107/S0108768193010407
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C19 H22 Br N5 O S'
_chemical_formula_weight         448.38
_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                90.0
_cell_angle_beta                 96.91(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   36.293(7)
_cell_length_b                   4.826(2)
_cell_length_c                   11.528(3)
_cell_volume                     2004.5(11)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    3.92
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_F_000             920
_cod_data_source_file            ha0121.cif
_cod_data_source_block           ha0121d
_cod_original_cell_volume        2004.27
_cod_database_code               2101116
Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists
Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.; Acta Crystallographica Section B 50 (1994) 221–243; doi:10.1107/S0108768193010407

data_2101117
_publ_section_title
;
 Structures of histamine H~1~-receptor antagonists derived from the
 cimetidine group of histamine H~2~-receptor antagonists
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              221
_journal_page_last               243
_journal_paper_doi               10.1107/S0108768193010407
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C19 H21 N5 O'
_chemical_formula_weight         335.4
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2b'
_symmetry_space_group_name_H-M   'P b n a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   7.0820(10)
_cell_length_b                   19.889(3)
_cell_length_c                   24.899(3)
_cell_volume                     3507.1(8)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.624
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_F_000             1424
_cod_data_source_file            ha0121.cif
_cod_data_source_block           ha0121e
_cod_original_cell_volume        3507.16
_cod_database_code               2101117
Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists
Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.; Acta Crystallographica Section B 50 (1994) 221–243; doi:10.1107/S0108768193010407

data_2101118
_publ_section_title
;
 Structures of histamine H~1~-receptor antagonists derived from the
 cimetidine group of histamine H~2~-receptor antagonists
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              221
_journal_page_last               243
_journal_paper_doi               10.1107/S0108768193010407
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C19 H23 F N6 O S'
_chemical_formula_weight         402.5
_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                90.0
_cell_angle_beta                 97.83(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.686(2)
_cell_length_b                   14.717(3)
_cell_length_c                   20.850(5)
_cell_volume                     2032.5(9)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.641
_exptl_crystal_density_diffrn    1.32
_exptl_crystal_F_000             848
_cod_data_source_file            ha0121.cif
_cod_data_source_block           ha0121f
_cod_original_cell_volume        2032.47
_cod_database_code               2101118
Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists
Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.; Acta Crystallographica Section B 50 (1994) 221–243; doi:10.1107/S0108768193010407

data_2101119
_publ_section_title
;
 Structures of histamine H~1~-receptor antagonists derived from the
 cimetidine group of histamine H~2~-receptor antagonists
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              221
_journal_page_last               243
_journal_paper_doi               10.1107/S0108768193010407
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C23 H29 N5 O2'
_chemical_formula_weight         407.5
_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                90.0
_cell_angle_beta                 99.158(8)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   14.966(2)
_cell_length_b                   16.075(2)
_cell_length_c                   9.1608(9)
_cell_volume                     2175.8(5)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.619
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_F_000             872
_cod_data_source_file            ha0121.cif
_cod_data_source_block           ha0121g
_cod_original_cell_volume        2175.83
_cod_database_code               2101119
Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists
Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.; Acta Crystallographica Section B 50 (1994) 221–243; doi:10.1107/S0108768193010407

data_2101120
_publ_section_title
;
 Structures of histamine H~1~-receptor antagonists derived from the
 cimetidine group of histamine H~2~-receptor antagonists
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              221
_journal_page_last               243
_journal_paper_doi               10.1107/S0108768193010407
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C20 H26 N4 O3'
_chemical_formula_weight         370.5
_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                90.0
_cell_angle_beta                 92.08(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.040(4)
_cell_length_b                   21.279(4)
_cell_length_c                   11.404(2)
_cell_volume                     1949.7(11)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.093
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_F_000             742
_cod_data_source_file            ha0121.cif
_cod_data_source_block           ha0121h
_cod_original_cell_volume        1949.68
_cod_database_code               2101120
Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists
Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.; Acta Crystallographica Section B 50 (1994) 221–243; doi:10.1107/S0108768193010407

data_2101121
_publ_section_title
;
 Structures of histamine H~1~-receptor antagonists derived from the
 cimetidine group of histamine H~2~-receptor antagonists
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              221
_journal_page_last               243
_journal_paper_doi               10.1107/S0108768193010407
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C18 H19 N5 O S'
_chemical_formula_weight         353.4
_space_group_IT_number           1
_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                86.57(2)
_cell_angle_beta                 81.88(2)
_cell_angle_gamma                69.83(2)
_cell_formula_units_Z            2
_cell_length_a                   8.577(3)
_cell_length_b                   9.197(2)
_cell_length_c                   11.830(2)
_cell_volume                     867.1(4)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.204
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_F_000             372
_cod_data_source_file            ha0121.cif
_cod_data_source_block           ha0121i
_cod_original_cell_volume        867.2
_cod_database_code               2101121
Structures of histamine H~1~-receptor antagonists derived from the cimetidine group of histamine H~2~-receptor antagonists
Bannister, C.; Burns, K.; Prout, K.; Watkin, D. J.; Cooper, D. G.; Durant, G. J.; Ganellin, C. R.; Ife, R. J.; Sach, G. S.; Acta Crystallographica Section B 50 (1994) 221–243; doi:10.1107/S0108768193010407

data_2101122
_publ_section_title
;
 Structures of histamine H~1~-receptor antagonists derived from the
 cimetidine group of histamine H~2~-receptor antagonists
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              221
_journal_page_last               243
_journal_paper_doi               10.1107/S0108768193010407
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C21 H25 N5 O2'
_chemical_formula_weight         379.5
_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                90.0
_cell_angle_beta                 106.78(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.1451(2)
_cell_length_b                   19.522(4)
_cell_length_c                   12.564(5)
_cell_volume                     1912.7(9)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.091
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_F_000             808
_cod_data_source_file            ha0121.cif
_cod_data_source_block           ha0121j
_cod_original_cell_volume        1984.51
_cod_database_code               2101122
Structures of two binary <i>n</i>-alkane solid solutions
Gerson, A. R.; Nyburg, S. C.; Acta Crystallographica Section B 50 (1994) 252–256; doi:10.1107/S0108768193009504

data_2101123
_publ_section_title
;
 Structures of two binary <i>n</i>-alkane solid solutions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              252
_journal_page_last               256
_journal_paper_doi               10.1107/S0108768193009504
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C50 H104'
_chemical_formula_sum            'C50 H104'
_chemical_formula_weight         345.39
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_cell_angle_alpha                90.02(2)
_cell_angle_beta                 90.000(10)
_cell_angle_gamma                89.95(3)
_cell_formula_units_Z            4
_cell_length_a                   4.9920(10)
_cell_length_b                   7.503(3)
_cell_length_c                   67.448(8)
_cell_volume                     2526.3(12)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_cod_data_source_file            li0147.cif
_cod_data_source_block           li0147a
_cod_original_cell_volume        2526.3
_cod_database_code               2101123
Structures of two binary <i>n</i>-alkane solid solutions
Gerson, A. R.; Nyburg, S. C.; Acta Crystallographica Section B 50 (1994) 252–256; doi:10.1107/S0108768193009504

data_2101124
_publ_section_title
;
 Structures of two binary <i>n</i>-alkane solid solutions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              252
_journal_page_last               256
_journal_paper_doi               10.1107/S0108768193009504
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C42 H88'
_chemical_formula_weight         290.41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_cell_angle_alpha                90.8(2)
_cell_angle_beta                 89.6
_cell_angle_gamma                90.01(5)
_cell_formula_units_Z            4
_cell_length_a                   5.0200(10)
_cell_length_b                   7.711(4)
_cell_length_c                   58.6(2)
_cell_volume                     2268(8)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_cod_data_source_file            li0147.cif
_cod_data_source_block           li0147b
_cod_original_cell_volume        2268.36
_cod_original_formula_sum        'C20 H42,C22 H46'
_cod_database_code               2101124
Pyridinium picrate ‒ the structures of phases I and II. Correction of previous report for phase I. Study of the phase transformation
Botoshansky, M.; Herbstein, F. H.; Kapon, M.; Acta Crystallographica Section B 50 (1994) 191–200; doi:10.1107/S0108768193008584

data_2101127
_publ_section_title
;
 Pyridinium picrate -- the structures of phases I and II. Correction of
 previous report for phase I. Study of the phase transformation
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              191
_journal_page_last               200
_journal_paper_doi               10.1107/S0108768193008584
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C11 H8 N4 O7'
_chemical_formula_weight         308.22
_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                 92.56(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.122(2)
_cell_length_b                   3.7830(10)
_cell_length_c                   26.621(3)
_cell_volume                     1219.6(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.095
_exptl_crystal_density_diffrn    1.67
_exptl_crystal_density_meas      1.62
_exptl_crystal_F_000             632
_cod_data_source_file            mu0308.cif
_cod_data_source_block           mu0308a
_cod_original_cell_volume        1219.6
_cod_database_code               2101127
Pyridinium picrate – the structures of phases I and II. Correction of previous report for phase I. Study of the phase transformation
Botoshansky, M.; Herbstein, F. H.; Kapon, M.; Acta Crystallographica Section B 50 (1994) 191–200; doi:10.1107/S0108768193008584

data_2101128
_publ_section_title
;
 Pyridinium picrate -- the structures of phases I and II. Correction of
 previous report for phase I. Study of the phase transformation
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              191
_journal_page_last               200
_journal_paper_doi               10.1107/S0108768193008584
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C11 H8 N4 O7'
_chemical_formula_weight         308.22
_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                86.38(5)
_cell_angle_beta                 80.10(5)
_cell_angle_gamma                89.97(5)
_cell_formula_units_Z            2
_cell_length_a                   10.156(2)
_cell_length_b                   8.984(2)
_cell_length_c                   7.2300(10)
_cell_volume                     648.5(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.090
_exptl_crystal_density_diffrn    1.58
_exptl_crystal_density_meas      1.60
_exptl_crystal_F_000             316
_cod_data_source_file            mu0308.cif
_cod_data_source_block           mu0308b
_cod_original_cell_volume        648.6
_cod_database_code               2101128
Structure and preliminary electron distribution of copper heptanoate from room-temperature X-ray data
Ghermani, N.-E.; Lecomte, C.; Rapin, C.; Steinmetz, P.; Steinmetz, J.; Malaman, B.; Acta Crystallographica Section B 50 (1994) 157–160; doi:10.1107/S0108768193010419

data_2101129
_publ_section_title
;
 Structure and preliminary electron distribution of copper heptanoate
 from room-temperature X-ray data
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              157
_journal_page_last               160
_journal_paper_doi               10.1107/S0108768193010419
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H26 Cu O4'
_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                86.650(10)
_cell_angle_beta                 83.600(10)
_cell_angle_gamma                75.460(10)
_cell_formula_units_Z            2
_cell_length_a                   5.1700(10)
_cell_length_b                   8.5180(10)
_cell_length_c                   19.217(2)
_cell_volume                     813.7(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70928
_exptl_absorpt_coefficient_mu    1.350
_exptl_crystal_density_diffrn    1.314
_cod_data_source_file            pa0287.cif
_cod_data_source_block           pa0287a
_cod_original_cell_volume        813.78
_cod_original_formula_sum        'C14 H26 Cu1 O4'
_cod_database_code               2101129