LMucko/crystallography-open-database huggingface dataset:
On the crystal structures of two inclusion compounds of tris(5-acetyl-3-thienyl)methane
Marsh, R. E.; Acta Crystallographica Section B 50 (1994) 112–116; doi:10.1107/S0108768193009152

data_2101085
_publ_section_title
;
 On the crystal structures of two inclusion compounds of
 tris(5-acetyl-3-thienyl)methane
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              112
_journal_page_last               116
_journal_paper_doi               10.1107/S0108768193009152
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C42 H40 O8 S6'
_chemical_formula_weight         865
_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                98.42(5)
_cell_angle_beta                 106.43(5)
_cell_angle_gamma                99.05(5)
_cell_formula_units_Z            1
_cell_length_a                   12.329(5)
_cell_length_b                   11.229(5)
_cell_length_c                   8.229(5)
_cell_volume                     1057.0(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0456.cif
_cod_data_source_block           cr0456a
_cod_original_cell_volume        1056.97
_cod_database_code               2101085
On the crystal structures of two inclusion compounds of tris(5-acetyl-3-thienyl)methane
Marsh, R. E.; Acta Crystallographica Section B 50 (1994) 112–116; doi:10.1107/S0108768193009152

data_2101086
_publ_section_title
;
 On the crystal structures of two inclusion compounds of
 tris(5-acetyl-3-thienyl)methane
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              112
_journal_page_last               116
_journal_paper_doi               10.1107/S0108768193009152
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C40 H38 O7 S6'
_chemical_formula_weight         823
_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                84.95(5)
_cell_angle_beta                 108.74(5)
_cell_angle_gamma                98.51(5)
_cell_formula_units_Z            1
_cell_length_a                   12.488(5)
_cell_length_b                   10.372(5)
_cell_length_c                   8.335(5)
_cell_volume                     1010.2(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_cod_data_source_file            cr0456.cif
_cod_data_source_block           cr0456b
_cod_original_cell_volume        1010.16
_cod_database_code               2101086
Crystal and molecular structures of pyridazinone cardiovascular agents
Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.; Acta Crystallographica Section B 50 (1994) 71–85; doi:10.1107/S0108768193005713

data_2101087
_publ_section_title
;
 Crystal and molecular structures of pyridazinone cardiovascular agents
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              71
_journal_page_last               85
_journal_paper_doi               10.1107/S0108768193005713
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H12 N2 O3'
_chemical_formula_weight         232.24
_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                 113.71
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.128(3)
_cell_length_b                   11.035(4)
_cell_length_c                   11.198(4)
_cell_volume                     1145.9(7)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.106
_exptl_crystal_density_diffrn    1.35
_exptl_crystal_F_000             488
_cod_data_source_file            ha0118.cif
_cod_data_source_block           ha0118a
_cod_original_cell_volume        1145.87
_cod_database_code               2101087
Crystal and molecular structures of pyridazinone cardiovascular agents
Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.; Acta Crystallographica Section B 50 (1994) 71–85; doi:10.1107/S0108768193005713

data_2101088
_publ_section_title
;
 Crystal and molecular structures of pyridazinone cardiovascular agents
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              71
_journal_page_last               85
_journal_paper_doi               10.1107/S0108768193005713
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H9 N3 O'
_chemical_formula_weight         187.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 110.97(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.000(4)
_cell_length_b                   9.3980(10)
_cell_length_c                   11.355(8)
_cell_volume                     896.8(8)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.102
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_F_000             392
_cod_data_source_file            ha0118.cif
_cod_data_source_block           ha0118b
_cod_original_cell_volume        896.84
_cod_database_code               2101088
Crystal and molecular structures of pyridazinone cardiovascular agents
Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.; Acta Crystallographica Section B 50 (1994) 71–85; doi:10.1107/S0108768193005713

data_2101089
_publ_section_title
;
 Crystal and molecular structures of pyridazinone cardiovascular agents
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              71
_journal_page_last               85
_journal_paper_doi               10.1107/S0108768193005713
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C11 H11 N3 O'
_chemical_formula_weight         201.23
_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                 98.29
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   8.017(2)
_cell_length_b                   7.199(5)
_cell_length_c                   8.944(2)
_cell_volume                     510.8(4)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.095
_exptl_crystal_density_diffrn    1.31
_exptl_crystal_F_000             212
_cod_data_source_file            ha0118.cif
_cod_data_source_block           ha0118c
_cod_original_cell_volume        510.81
_cod_database_code               2101089
Crystal and molecular structures of pyridazinone cardiovascular agents
Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.; Acta Crystallographica Section B 50 (1994) 71–85; doi:10.1107/S0108768193005713

data_2101090
_publ_section_title
;
 Crystal and molecular structures of pyridazinone cardiovascular agents
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              71
_journal_page_last               85
_journal_paper_doi               10.1107/S0108768193005713
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H11 N3 O2'
_chemical_formula_weight         229.24
_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                 69.42(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.4340(10)
_cell_length_b                   15.267(2)
_cell_length_c                   17.045(2)
_cell_volume                     1080.2(3)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.59
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_F_000             480
_cod_data_source_file            ha0118.cif
_cod_data_source_block           ha0118d
_cod_original_cell_volume        1080.23
_cod_database_code               2101090
Crystal and molecular structures of pyridazinone cardiovascular agents
Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.; Acta Crystallographica Section B 50 (1994) 71–85; doi:10.1107/S0108768193005713

data_2101091
_publ_section_title
;
 Crystal and molecular structures of pyridazinone cardiovascular agents
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              71
_journal_page_last               85
_journal_paper_doi               10.1107/S0108768193005713
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C13 H13 N3 O3'
_chemical_formula_weight         259.27
_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                 90.57(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.048(2)
_cell_length_b                   9.500(10)
_cell_length_c                   7.540(2)
_cell_volume                     1221.1(13)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.614
_exptl_crystal_density_diffrn    1.41
_exptl_crystal_F_000             544
_cod_data_source_file            ha0118.cif
_cod_data_source_block           ha0118e
_cod_original_cell_volume        1221.23
_cod_database_code               2101091
Crystal and molecular structures of pyridazinone cardiovascular agents
Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.; Acta Crystallographica Section B 50 (1994) 71–85; doi:10.1107/S0108768193005713

data_2101092
_publ_section_title
;
 Crystal and molecular structures of pyridazinone cardiovascular agents
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              71
_journal_page_last               85
_journal_paper_doi               10.1107/S0108768193005713
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H9 N3 O'
_chemical_formula_weight         187.2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   7.360(2)
_cell_length_b                   7.469(3)
_cell_length_c                   33.061(7)
_cell_volume                     1817.4(10)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.567
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_F_000             784
_cod_data_source_file            ha0118.cif
_cod_data_source_block           ha0118f
_cod_original_cell_volume        1817.5
_cod_database_code               2101092
Crystal and molecular structures of pyridazinone cardiovascular agents
Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.; Acta Crystallographica Section B 50 (1994) 71–85; doi:10.1107/S0108768193005713

data_2101093
_publ_section_title
;
 Crystal and molecular structures of pyridazinone cardiovascular agents
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              71
_journal_page_last               85
_journal_paper_doi               10.1107/S0108768193005713
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H8 N2 O'
_chemical_formula_weight         172.19
_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                 101.30(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.612(4)
_cell_length_b                   5.765(4)
_cell_length_c                   19.249(4)
_cell_volume                     828.3(8)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.101
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_F_000             360
_cod_data_source_file            ha0118.cif
_cod_data_source_block           ha0118g
_cod_original_cell_volume        828.27
_cod_database_code               2101093
Crystal and molecular structures of pyridazinone cardiovascular agents
Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.; Acta Crystallographica Section B 50 (1994) 71–85; doi:10.1107/S0108768193005713

data_2101094
_publ_section_title
;
 Crystal and molecular structures of pyridazinone cardiovascular agents
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              71
_journal_page_last               85
_journal_paper_doi               10.1107/S0108768193005713
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H11 N3 O'
_chemical_formula_weight         189.22
_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                112.85(2)
_cell_angle_beta                 102.06(2)
_cell_angle_gamma                96.57(2)
_cell_formula_units_Z            4
_cell_length_a                   7.470(2)
_cell_length_b                   11.520(2)
_cell_length_c                   11.898(4)
_cell_volume                     900.7(5)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.102
_exptl_crystal_density_diffrn    1.4
_exptl_crystal_F_000             400
_cod_data_source_file            ha0118.cif
_cod_data_source_block           ha0118h
_cod_original_cell_volume        900.7
_cod_database_code               2101094
Crystal and molecular structures of pyridazinone cardiovascular agents
Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.; Acta Crystallographica Section B 50 (1994) 71–85; doi:10.1107/S0108768193005713

data_2101095
_publ_section_title
;
 Crystal and molecular structures of pyridazinone cardiovascular agents
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              71
_journal_page_last               85
_journal_paper_doi               10.1107/S0108768193005713
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H15 Br N3 O2'
_chemical_formula_weight         337.2
_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                 98.544(9)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   10.960(2)
_cell_length_b                   9.697(6)
_cell_length_c                   13.5885(8)
_cell_volume                     1428.1(9)
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    3.991
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_F_000             684
_cod_data_source_file            ha0118.cif
_cod_data_source_block           ha0118i
_cod_original_cell_volume        1428.3
_cod_database_code               2101095
Crystal and molecular structures of pyridazinone cardiovascular agents
Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.; Acta Crystallographica Section B 50 (1994) 71–85; doi:10.1107/S0108768193005713

data_2101096
_publ_section_title
;
 Crystal and molecular structures of pyridazinone cardiovascular agents
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              71
_journal_page_last               85
_journal_paper_doi               10.1107/S0108768193005713
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C17 H35 Cl2 N3 O8'
_chemical_formula_weight         470.31
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.162(3)
_cell_length_b                   8.026(3)
_cell_length_c                   39.96(2)
_cell_volume                     2297.0(17)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.325
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_F_000             984
_cod_data_source_file            ha0118.cif
_cod_data_source_block           ha0118j
_cod_original_cell_volume        2297.1
_cod_database_code               2101096
Crystal and molecular structures of pyridazinone cardiovascular agents
Prout, K.; Bannister, C.; Burns, K.; Chen, M.; Warrington, B. H.; Vinter, J. G.; Acta Crystallographica Section B 50 (1994) 71–85; doi:10.1107/S0108768193005713

data_2101097
_publ_section_title
;
 Crystal and molecular structures of pyridazinone cardiovascular agents
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              71
_journal_page_last               85
_journal_paper_doi               10.1107/S0108768193005713
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C5 H10 N2 O2'
_chemical_formula_weight         130.15
_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                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.4170(10)
_cell_length_b                   6.892(2)
_cell_length_c                   15.629(5)
_cell_volume                     691.2(3)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.09117
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_F_000             280
_cod_data_source_file            ha0118.cif
_cod_data_source_block           ha0118k
_cod_original_cell_volume        691.19
_cod_database_code               2101097
Structure of the β-blocker/vasodilator agent prizidilol, <small>DL</small>-6-{2-[3-(<i>tert</i>-butylamino)-2-hydroxypropoxy]phenyl}-3-pyridazinylhydrazine hemisulfate monohydrate
Prout, K.; Burns, K.; Roe, A. M.; Acta Crystallographica Section B 50 (1994) 68–71; doi:10.1107/S0108768193005117

data_2101098
_publ_section_title
;Structure of the \b-blocker/vasodilator agent prizidilol,
 <small>DL</small>-6-{2-[3-(<i>tert</i>-butylamino)-2-hydroxypropoxy]phenyl}-3-pyridazinylhydrazine
 hemisulfate monohydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              68
_journal_page_last               71
_journal_paper_doi               10.1107/S0108768193005117
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C17 H25 N5 O2 , 0.5H2 S1 O4 , H2 O'
_chemical_formula_sum            'C17 H28 N5 O5 S'
_chemical_formula_weight         399.47
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.722(2)
_cell_length_b                   11.635(6)
_cell_length_c                   34.105(3)
_cell_volume                     4255(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.1673
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_F_000             1712
_cod_data_source_file            ha0119.cif
_cod_data_source_block           ha0119a
_cod_original_cell_volume        4254.61
_cod_original_formula_sum        'C17 H28 N5 O5 S1'
_cod_database_code               2101098
Structures of synthetic K~2~MgSi~5~O~12~ leucites by integrated X-ray powder diffraction, electron diffraction and ^29^Si MAS NMR methods
Bell, A. M. T.; Henderson, C. M. B.; Redfern, S. A. T.; Cernik, R. J.; Champness, P. E.; Fitch, A. N.; Kohn, S. C.; Acta Crystallographica Section B 50 (1994) 31–41; doi:10.1107/S0108768193008754

data_2101099
_publ_section_title
;
 Structures of synthetic K~2~MgSi~5~O~12~ leucites by integrated X-ray
 powder diffraction, electron diffraction and ^29^Si MAS NMR methods
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              31
_journal_page_last               41
_journal_paper_doi               10.1107/S0108768193008754
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'K2 Mg O12 Si5'
_chemical_formula_weight         435
_space_group_crystal_system      cubic
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   13.41900(10)
_cell_length_b                   13.41900(10)
_cell_length_c                   13.41900(10)
_cell_volume                     2416.33(5)
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     1.52094
_cod_data_source_file            li0152.cif
_cod_database_code               2101099