LMucko/crystallography-open-database huggingface dataset:
Structures of {diethyl 2-[(8-hydroxy-κ<i>O</i>-2-quinolyl-κ<i>N</i>)methyl]malonato(2–)-κ<i>C</i>^2^}(pyridine)palladium(II) and the analogous ethyl complex
Yoneda, A.; Newkome, G. R.; Morimoto, Y.; Higuchi, Y.; Yasuoka, N.; Acta Crystallographica Section C 49 (1993) 476–478; doi:10.1107/S0108270192010801

data_2001856
_publ_section_title
;Structures of {diethyl
 2-[(8-hydroxy-\k<i>O</i>-2-quinolyl-\k<i>N</i>)methyl]malonato(2--)-\k<i>C</i>^2^}(pyridine)palladium(II)
 and the analogous ethyl complex
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              476
_journal_page_last               478
_journal_paper_doi               10.1107/S0108270192010801
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C23 H24 N2 O5 Pd'
_chemical_formula_weight         514.85
_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                 94.110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.349(2)
_cell_length_b                   7.544(2)
_cell_length_c                   14.826(2)
_cell_volume                     2158.6(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    0.88
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      1.624
_exptl_crystal_F_000             1048
_cod_data_source_file            as0558.cif
_cod_data_source_block           as0558_structure_2_of_2
_cod_original_cell_volume        2158.6
_cod_original_formula_sum        'C23 H24 N2 O5 Pd1'
_cod_database_code               2001856
Structure of methyl 4-<i>O</i>-benzoyl-6-bromo-3-tosyl-2,6-dideoxy-β-<small>D</small>-<i>arabino</i>-hexopyranoside
Jedrzejas, M. J.; Baker, R. J.; Binkley, R. W.; Towns, R. L. R.; Adair, N.; Andras, M.; Anwari, F.; Chen, Z.; Huff, R.; Liu, X.; Martuch, R. A.; Skladany, M.; Acta Crystallographica Section C 49 (1993) 481–483; doi:10.1107/S0108270192008291

data_2001857
_publ_section_title
;Structure of methyl
 4-<i>O</i>-benzoyl-6-bromo-3-tosyl-2,6-dideoxy-\b-<small>D</small>-<i>arabino</i>-hexopyranoside
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              481
_journal_page_last               483
_journal_paper_doi               10.1107/S0108270192008291
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H23 Br O7 S'
_chemical_formula_weight         499.37
_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                 102.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.897(3)
_cell_length_b                   8.213(2)
_cell_length_c                   15.334(4)
_cell_volume                     1093.1(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.989
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      1.51
_exptl_crystal_F_000             512
_cod_data_source_file            cr1012.cif
_cod_data_source_block           cr1012_structure_1_of_1
_cod_original_cell_volume        1093.0(10)
_cod_original_formula_sum        'C21 H23 Br1 O7 S1'
_cod_database_code               2001857
A chloride of a substituted heterocyclic analogue of chrysene: C~19~H~17~N~2~O^+^.Cl^{-^}
Johnson, O.; Jones, D. W.; Acta Crystallographica Section C 49 (1993) 483–486; doi:10.1107/S010827019200711X

data_2001858
_publ_section_title
;
 A chloride of a substituted heterocyclic analogue of chrysene:
 C~19~H~17~N~2~O^+^.Cl^{-^}
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              483
_journal_page_last               486
_journal_paper_doi               10.1107/S010827019200711X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C19 H17 N2 O1,Cl1'
_chemical_formula_sum            'C19 H17 Cl N2 O'
_chemical_formula_weight         324.83
_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_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.78(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.554(3)
_cell_length_b                   10.466(2)
_cell_length_c                   7.959(4)
_cell_volume                     1544.8(9)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    2.243
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_F_000             680
_cod_data_source_file            mu0287.cif
_cod_data_source_block           mu0287_structure_1_of_1
_cod_original_cell_volume        1545.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C19 H17 Cl1 N2 O1'
_cod_database_code               2001858
Structure du 11,11'-bi[3-éthylènedioxy-17β-cyano-5-hydroxy-17α-triméthylsiloxy-19-nor-5α-androst-9(10)-ène] monohydrate
Ginderow, D.; Teutsch, G.; Mornon, J.-P.; Acta Crystallographica Section C 49 (1993) 486–489; doi:10.1107/S0108270192006796

data_2001859
_publ_section_title
;Structure du
 11,11'-bi[3-\'ethyl\`enedioxy-17\b-cyano-5-hydroxy-17\a-trim\'ethylsiloxy-19-nor-5\a-androst-9(10)-\`ene]
 monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              486
_journal_page_last               489
_journal_paper_doi               10.1107/S0108270192006796
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C48 H72 N2 O8 Si2,H2 O1'
_chemical_formula_sum            'C48 H74 N2 O9 Si2'
_chemical_formula_weight         879.3
_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                   31.201(12)
_cell_length_b                   13.789(6)
_cell_length_c                   11.620(5)
_cell_volume                     4999(4)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.05
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_F_000             1904
_cod_data_source_file            pa1002.cif
_cod_data_source_block           pa1002_structure_1_of_1
_cod_depositor_comments
;
 Changing the x coordinate for atom 'C18B' from '.6467(3)' to '-.6467(3)'
 after consulting the original publication.

 Antanas Vaitkus,
 2016-12-12
;
_cod_original_cell_volume        4999.3
_cod_database_code               2001859
2,8-Diphenoxy-2,8-dithioxo-1,3,7,9-tetraaza-2λ^5^,8λ^5^-diphosphatricyclo[7.3.0.0^3,7^]dodekan
Engelhardt, U.; Stromburg, B.; Acta Crystallographica Section C 49 (1993) 489–491; doi:10.1107/S0108270192008679

data_2001860
_publ_section_title
2,8-Diphenoxy-2,8-dithioxo-1,3,7,9-tetraaza-2\l^5^,8\l^5^-diphosphatricyclo[7.3.0.0^3,7^]dodekan
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              489
_journal_page_last               491
_journal_paper_doi               10.1107/S0108270192008679
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H22 N4 O2 P2 S2'
_chemical_formula_weight         452.456
_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
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.493(7)
_cell_length_b                   11.721(4)
_cell_length_c                   8.3450(10)
_cell_volume                     2102.3(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.41
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             944
_cod_data_source_file            se1011.cif
_cod_data_source_block           se1011_structure_1_of_1
_cod_original_cell_volume        2102.0(10)
_cod_database_code               2001860
Structure of the new electrophilic fluorinating agent 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane bis(tetrafluoroborate) and two of its monoquaternary analogues
Banks, R. E.; Sharif, I.; Pritchard, R. G.; Acta Crystallographica Section C 49 (1993) 492–495; doi:10.1107/S0108270192008588

data_2001861
_publ_section_title
;
 Structure of the new electrophilic fluorinating agent
 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane
 bis(tetrafluoroborate) and two of its monoquaternary analogues
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              492
_journal_page_last               495
_journal_paper_doi               10.1107/S0108270192008588
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H14 Cl1 N2 ,B1 F4'
_chemical_formula_sum            'C7 H14 B Cl F4 N2'
_chemical_formula_weight         248.46
_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                   8.106(3)
_cell_length_b                   18.786(4)
_cell_length_c                   7.076(3)
_cell_volume                     1077.5(6)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.375
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             512
_cod_data_source_file            al1015.cif
_cod_data_source_block           al1015_structure_1_of_3
_cod_original_formula_sum        'C7 H14 B1 Cl1 F4 N2'
_cod_database_code               2001861
Structure of the new electrophilic fluorinating agent 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane bis(tetrafluoroborate) and two of its monoquaternary analogues
Banks, R. E.; Sharif, I.; Pritchard, R. G.; Acta Crystallographica Section C 49 (1993) 492–495; doi:10.1107/S0108270192008588

data_2001862
_publ_section_title
;
 Structure of the new electrophilic fluorinating agent
 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane
 bis(tetrafluoroborate) and two of its monoquaternary analogues
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              492
_journal_page_last               495
_journal_paper_doi               10.1107/S0108270192008588
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H14 Cl1 N2 ,C1 F3 O3 S1'
_chemical_formula_sum            'C8 H14 Cl F3 N2 O3 S'
_chemical_formula_weight         310.72
_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            4
_cell_length_a                   19.877(7)
_cell_length_b                   8.769(3)
_cell_length_c                   7.138(2)
_cell_volume                     1244.2(7)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.50
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             640
_cod_data_source_file            al1015.cif
_cod_data_source_block           al1015_structure_2_of_3
_cod_original_cell_volume        1244.0(10)
_cod_original_formula_sum        'C8 H14 Cl1 F3 N2 O3 S1'
_cod_database_code               2001862
Structure of the new electrophilic fluorinating agent 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane bis(tetrafluoroborate) and two of its monoquaternary analogues
Banks, R. E.; Sharif, I.; Pritchard, R. G.; Acta Crystallographica Section C 49 (1993) 492–495; doi:10.1107/S0108270192008588

data_2001863
_publ_section_title
;
 Structure of the new electrophilic fluorinating agent
 1-chloromethyl-4-fluoro-1,4-diazoniabicyclo[2.2.2]octane
 bis(tetrafluoroborate) and two of its monoquaternary analogues
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              492
_journal_page_last               495
_journal_paper_doi               10.1107/S0108270192008588
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H14 Cl1 F1 N2 ,(B F4)2'
_chemical_formula_sum            'C7 H14 B2 Cl F9 N2'
_chemical_formula_weight         354.26
_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            4
_cell_length_a                   12.599(6)
_cell_length_b                   7.653(3)
_cell_length_c                   14.094(7)
_cell_volume                     1358.9(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.373
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_F_000             712
_cod_data_source_file            al1015.cif
_cod_data_source_block           al1015_structure_3_of_3
_cod_original_cell_volume        1359(2)
_cod_original_formula_sum        'C7 H14 B2 Cl1 F9 N2'
_cod_database_code               2001863
Structure of <i>N</i>-acetyl-<small>L</small>-homocarnosine monohydrate
Campbell, J. A.; Freer, A. A.; Robins, D. J.; Acta Crystallographica Section C 49 (1993) 495–497; doi:10.1107/S0108270192009119

data_2001864
_publ_section_title
;
 Structure of <i>N</i>-acetyl-<small>L</small>-homocarnosine
 monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              495
_journal_page_last               497
_journal_paper_doi               10.1107/S0108270192009119
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C12 H18 N4 O4,H2 O1'
_chemical_formula_sum            'C12 H20 N4 O5'
_chemical_formula_weight         300.3
_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                   7.1810(10)
_cell_length_b                   13.9190(10)
_cell_length_c                   14.5470(10)
_cell_volume                     1454.0(2)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.101
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_F_000             640
_cod_data_source_file            al1013.cif
_cod_data_source_block           al1013_structure_1_of_1
_cod_original_cell_volume        1454.1
_cod_database_code               2001864
Structure of 2-phenyl-2-dehydrosparteine
Katrusiak, A.; Acta Crystallographica Section C 49 (1993) 497–500; doi:10.1107/S0108270192009338

data_2001865
_publ_section_title
;
 Structure of 2-phenyl-2-dehydrosparteine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              497
_journal_page_last               500
_journal_paper_doi               10.1107/S0108270192009338
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H28 N2'
_chemical_formula_weight         308.47
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.5700(10)
_cell_length_b                   9.4313(7)
_cell_length_c                   12.4850(10)
_cell_volume                     871.20(15)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.486
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_F_000             336
_cod_data_source_file            hu0408.cif
_cod_data_source_block           hu0408_structure_1_of_1
_cod_original_cell_volume        871.2(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2001865
Structure of 1-{4-[2-(diethylamino)ethoxy]phenyl}-2-(4-methoxyphenyl)-1-phenylethan-1-ol, the non-steroidal antiestrogen MER25
Hossain, M. B.; Symersky, J.; Neely, S. C.; van der Helm, D.; Magarian, R. A.; Acta Crystallographica Section C 49 (1993) 500–504; doi:10.1107/S0108270192007893

data_2001866
_publ_section_title
;
 Structure of
 1-{4-[2-(diethylamino)ethoxy]phenyl}-2-(4-methoxyphenyl)-1-phenylethan-1-ol,
 the non-steroidal antiestrogen MER25
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              500
_journal_page_last               504
_journal_paper_doi               10.1107/S0108270192007893
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C27 H33 N O3'
_chemical_formula_weight         419.6
_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                 110.71(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.833(6)
_cell_length_b                   9.370(3)
_cell_length_c                   11.434(4)
_cell_volume                     2288.2(17)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.58
_exptl_crystal_density_diffrn    1.22
_exptl_crystal_F_000             904
_cod_data_source_file            gr0209.cif
_cod_data_source_block           gr0209_structure_1_of_1
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-17
;
_cod_original_cell_volume        2288.2
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C27 H33 N1 O3'
_cod_database_code               2001866
Structure of (–)-β-hydrastine
Rajnikant; Goswami, K. N.; Yadava, V. S.; Padmanabhan, V. M.; Banerjee, S. K.; Acta Crystallographica Section C 49 (1993) 504–506; doi:10.1107/S0108270192006620

data_2001867
_publ_section_title
;
 Structure of (--)-\b-hydrastine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              504
_journal_page_last               506
_journal_paper_doi               10.1107/S0108270192006620
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 H21 N O6'
_chemical_formula_weight         383
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 43'
_symmetry_space_group_name_H-M   'P 43'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.542(2)
_cell_length_b                   7.542(2)
_cell_length_c                   33.266(2)
_cell_volume                     1892.2(7)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54050
_exptl_absorpt_coefficient_mu    0.733
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      1.334
_exptl_crystal_F_000             808
_cod_data_source_file            hh0508.cif
_cod_data_source_block           hh0508_structure_1_of_1
_cod_original_cell_volume        1892
_cod_database_code               2001867
2-Carboxybenzenediazonium chloride monohydrate
Horan, C. J.; Barnes, C. L.; Glaser, R.; Acta Crystallographica Section C 49 (1993) 507–509; doi:10.1107/S0108270192009673

data_2001868
_publ_section_title
;
 2-Carboxybenzenediazonium chloride monohydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              507
_journal_page_last               509
_journal_paper_doi               10.1107/S0108270192009673
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C7 H5 N2 O2,Cl1,H2 O1'
_chemical_formula_sum            'C7 H7 Cl N2 O3'
_chemical_formula_weight         202.60
_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                 107.15(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.62(3)
_cell_length_b                   4.964(2)
_cell_length_c                   14.900(14)
_cell_volume                     1811(3)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.39
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             832
_cod_data_source_file            gr1003.cif
_cod_data_source_block           gr1003_structure_1_of_1
_cod_original_formula_sum        'C7 H7 Cl1 N2 O3'
_cod_database_code               2001868