LMucko/crystallography-open-database huggingface dataset:
Structures of the nitroimidazole platinum group metal complexes <i>cis</i>-amminedibromo[1-({[(2-hydroxyethyl)amino]carbonyl}methyl)-2-nitroimidazole]platinum(II) and <i>trans</i>-dichlorobis(1-hydroxyethyl-2-methyl-5-nitroimidazole)palladium(II)
Rochon, F. D.; Melanson, R.; Farrell, N.; Acta Crystallographica Section C 49 (1993) 1703–1706; doi:10.1107/S0108270193002537

data_2001272
_publ_section_title
;Structures of the nitroimidazole platinum group metal complexes
 <i>cis</i>-amminedibromo[1-({[(2-hydroxyethyl)amino]carbonyl}methyl)-2-nitroimidazole]platinum(II)
 and
 <i>trans</i>-dichlorobis(1-hydroxyethyl-2-methyl-5-nitroimidazole)palladium(II)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1703
_journal_page_last               1706
_journal_paper_doi               10.1107/S0108270193002537
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C12 H18 Cl2 N6 O6 Pd'
_chemical_formula_weight         519.62
_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                 115.37(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.155(4)
_cell_length_b                   20.989(9)
_cell_length_c                   7.148(4)
_cell_volume                     969.9(9)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.26
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_F_000             520
_cod_data_source_file            cd1020.cif
_cod_data_source_block           cd1020b
_cod_original_cell_volume        970.0(9)
_cod_database_code               2001272
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-19
;
Structure of chloro[1,1,1-tris(diphenylphosphinomethyl)ethane]copper(I)
Fife, D. J.; Mueh, H. J.; Campana, C. F.; Acta Crystallographica Section C 49 (1993) 1714–1716; doi:10.1107/S0108270193006584

data_2001276
_publ_section_title
;
 Structure of
 chloro[1,1,1-tris(diphenylphosphinomethyl)ethane]copper(I)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1714
_journal_page_last               1716
_journal_paper_doi               10.1107/S0108270193006584
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C41 H39 Cl1 Cu1 P3'
_chemical_formula_sum            'C41 H39 Cl Cu P3'
_chemical_formula_weight         723.6
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   20.704(16)
_cell_length_b                   10.287(6)
_cell_length_c                   16.982(8)
_cell_volume                     3617(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.837
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             1504
_cod_data_source_file            hh1044.cif
_cod_data_source_block           hh1044a
_cod_original_formula_sum        'C41 H39 Cl1 Cu1 P3'
_cod_database_code               2001276
Structure of [3,5-(C~6~H~5~)~2~C~3~H~2~N~2~]~4~. A 3,5-diphenylpyrazole tetramer linked by hydrogen bonds
Raptis, R. G.; Staples, R. J.; King, C.; Fackler, Jnr, J. P.; Acta Crystallographica Section C 49 (1993) 1716–1719; doi:10.1107/S0108270193005980

data_2001277
_publ_section_title
;
 Structure of [3,5-(C~6~H~5~)~2~C~3~H~2~N~2~]~4~. A
 3,5-diphenylpyrazole tetramer linked by hydrogen bonds
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1716
_journal_page_last               1719
_journal_paper_doi               10.1107/S0108270193005980
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C15 H12 N2'
_chemical_formula_weight         440.3
_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                 109.59(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   16.948(4)
_cell_length_b                   17.163(4)
_cell_length_c                   17.677(6)
_cell_volume                     4844(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_F_000             1861.6
_cod_data_source_file            cr1006.cif
_cod_data_source_block           cr1006a
_cod_database_code               2001277
Structure of (<i>E</i>)-3-bromo-4-nitro-4-phenyl-3-buten-2-one
Ha, H.-J.; Park, K. P.; Jeong, J. H.; Acta Crystallographica Section C 49 (1993) 1720–1721; doi:10.1107/S0108270193003956

data_2001278
_publ_section_title
;
 Structure of (<i>E</i>)-3-bromo-4-nitro-4-phenyl-3-buten-2-one
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1720
_journal_page_last               1721
_journal_paper_doi               10.1107/S0108270193003956
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C10 H8 Br N O3'
_chemical_formula_weight         270.08
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1370(10)
_cell_length_b                   17.361(2)
_cell_length_c                   5.5641(4)
_cell_volume                     1075.82(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    3.767
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_F_000             536
_cod_data_source_file            as1011.cif
_cod_data_source_block           as1011a
_cod_original_cell_volume        1075.8(2)
_cod_original_formula_sum        'C10 H8 Br1 N1 O3'
_cod_database_code               2001278
Piperidine nitroxide radicals with heterocyclic ring substituents. I. Structure of 4-hydroxy-2,2,6,6-tetramethyl-4-(2-pyridylmethyl)piperidine 1-oxide
Olszak, T. A.; Grabowski, M. J.; Gwoździński, K.; Acta Crystallographica Section C 49 (1993) 1722–1723; doi:10.1107/S0108270193005463

data_2001279
_publ_section_title
;
 Piperidine nitroxide radicals with heterocyclic ring substituents. I.
 Structure of
 4-hydroxy-2,2,6,6-tetramethyl-4-(2-pyridylmethyl)piperidine 1-oxide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1722
_journal_page_last               1723
_journal_paper_doi               10.1107/S0108270193005463
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C15 H23 N2 O2'
_chemical_formula_sum            'C15 H23 N2 O2'
_chemical_formula_weight         263.4
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 41'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.4561(6)
_cell_length_b                   8.4561(6)
_cell_length_c                   20.820(3)
_cell_volume                     1488.7(3)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    0.590
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             572
_cod_data_source_file            ha1044.cif
_cod_data_source_block           ha1044a
_cod_original_cell_volume        1488.8(3)
_cod_database_code               2001279
Structure of α-dicalcium silicate hydrate
Yano, T.; Urabe, K.; Ikawa, H.; Teraushi, T.; Ishizawa, N.; Udagawa, S.; Acta Crystallographica Section C 49 (1993) 1555–1559; doi:10.1107/S0108270193004767

data_2001355
_publ_section_title
;
 Structure of \a-dicalcium silicate hydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1555
_journal_page_last               1559
_journal_paper_doi               10.1107/S0108270193004767
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Ca2 H2 O5 Si'
_chemical_formula_weight         190.26
_chemical_name_mineral           Poldervaartite
_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            8
_cell_length_a                   9.487(4)
_cell_length_b                   9.179(4)
_cell_length_c                   10.666(7)
_cell_volume                     928.8(8)
_database_code_amcsd             0010286
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.43
_exptl_crystal_density_diffrn    2.72
_exptl_crystal_F_000             768
_cod_data_source_file            oh0018.cif
_cod_data_source_block           oh0018_structure_1_of_1
_cod_database_code               2001355
Structure of Ag~3~Cu~12~Y~5~, a new ternary compound
Zeng, L.; Li, D.; Zhuang, Y.; Acta Crystallographica Section C 49 (1993) 1559–1561; doi:10.1107/S0108270193003634

data_2001356
_publ_section_title
;
 Structure of Ag~3~Cu~12~Y~5~, a new ternary compound
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1559
_journal_page_last               1561
_journal_paper_doi               10.1107/S0108270193003634
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Ag3 Cu12 Y5'
_chemical_formula_weight         1530.62
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P 41 3 2'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            1
_cell_length_a                   7.127(4)
_cell_length_b                   7.127(4)
_cell_length_c                   7.127(4)
_cell_measurement_temperature    298
_cell_measurement_theta_max      70
_cell_measurement_theta_min      6
_cell_volume                     362.0(4)
_diffrn_measurement_device       'Rigaku 3015'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_exptl_crystal_density_diffrn    7.2
_exptl_crystal_density_meas      7.09
_cod_data_source_file            al1043.cif
_cod_data_source_block           al1043_structure_1_of_1
_cod_original_cell_volume        362.0(7)
_cod_original_sg_symbol_H-M      P4132
_cod_database_code               2001356
Isostructural trigonal-bipyramidal Cu^II^ and nominally 1% Cu^II^-doped Zn^II^ complexes with N~5~ ligation
Stibrany, R. T.; Potenza, J. A.; Schugar, H. J.; Acta Crystallographica Section C 49 (1993) 1561–1564; doi:10.1107/S0108270193004275

data_2001357
_publ_section_title
;
 Isostructural trigonal-bipyramidal Cu^II^ and nominally 1%
 Cu^II^-doped Zn^II^ complexes with N~5~ ligation
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1561
_journal_page_last               1564
_journal_paper_doi               10.1107/S0108270193004275
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C16 H28 Cl2 Cu1 N6 O8'
_chemical_formula_sum            'C16 H28 Cl2 Cu N6 O8'
_chemical_formula_weight         566.88
_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                 101.420(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.5490(10)
_cell_length_b                   9.2465(9)
_cell_length_c                   25.256(2)
_cell_volume                     2414.7(4)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.18
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_meas      1.540(10)
_exptl_crystal_F_000             1172
_cod_data_source_file            st1040.cif
_cod_data_source_block           st1040_structure_1_of_2
_cod_original_cell_volume        2415.0(10)
_cod_original_formula_sum        'C16 H28 Cl2 Cu1 N6 O8'
_cod_database_code               2001357
Redetermination of the structure of phenanthridine
Brett, W. A.; Rademacher, P.; Boese, R.; Acta Crystallographica Section C 49 (1993) 1564–1566; doi:10.1107/S0108270193005062

data_2001358
_publ_section_title
;
 Redetermination of the structure of phenanthridine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1564
_journal_page_last               1566
_journal_paper_doi               10.1107/S0108270193005062
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C13 H9 N1'
_chemical_formula_sum            'C13 H9 N'
_chemical_formula_weight         179.22
_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                   4.872(2)
_cell_length_b                   11.526(4)
_cell_length_c                   15.811(4)
_cell_volume                     887.9(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.07
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             376
_cod_data_source_file            se1015.cif
_cod_data_source_block           se1015_structure_1_of_1
_cod_original_cell_volume        887.7(5)
_cod_original_formula_sum        'C13 H9 N1'
_cod_database_code               2001358
Structure of 1,3,6,8-tetrahydrodithieno[3,4-<i>a</i>:3',4'-<i>c</i>]benzene
Brett, W. A.; Rademacher, P.; Boese, R.; Acta Crystallographica Section C 49 (1993) 1566–1568; doi:10.1107/S0108270193005074

data_2001359
_publ_section_title
;
 Structure of
 1,3,6,8-tetrahydrodithieno[3,4-<i>a</i>:3',4'-<i>c</i>]benzene
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1566
_journal_page_last               1568
_journal_paper_doi               10.1107/S0108270193005074
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C10 H10 S2'
_chemical_formula_sum            'C10 H10 S2'
_chemical_formula_weight         194.32
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            32
_cell_length_a                   22.386(4)
_cell_length_b                   22.386(4)
_cell_length_c                   13.8834(7)
_cell_volume                     6957.4(18)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.52
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             3264
_cod_data_source_file            se1016.cif
_cod_data_source_block           se1016_structure_1_of_1
_cod_original_cell_volume        6957.2(4.0)
_cod_original_sg_symbol_H-M      'I 41/a {origin of higher symmetry}'
_cod_database_code               2001359
Structure of the product from a novel cyclization reaction involving a C(6)-substituted uridine analog
Wang, B.; Takusagawa, F.; Mertes, M. P.; Bowman-James, K.; Acta Crystallographica Section C 49 (1993) 1568–1571; doi:10.1107/S0108270193004123

data_2001360
_publ_section_title
;
 Structure of the product from a novel cyclization reaction involving a
 C(6)-substituted uridine analog
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1568
_journal_page_last               1571
_journal_paper_doi               10.1107/S0108270193004123
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C25 H31 N3 O6'
_chemical_formula_weight         469.54
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 41n 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.577(2)
_cell_length_b                   12.577(2)
_cell_length_c                   29.893(4)
_cell_volume                     4728.5(12)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.79
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_F_000             2000
_cod_data_source_file            hh1000.cif
_cod_data_source_block           hh1000_structure_1_of_1
_cod_original_cell_volume        4729.0(10)
_cod_database_code               2001360
Structure of Ba~4~NaSb~3~O~12~ by neutron powder diffraction
Reis, K. P.; Jacobson, A. J.; Acta Crystallographica Section C 49 (1993) 1585–1588; doi:10.1107/S0108270193002379

data_2001366
_publ_section_title
;
 Structure of Ba~4~NaSb~3~O~12~ by neutron powder diffraction
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1585
_journal_page_last               1588
_journal_paper_doi               10.1107/S0108270193002379
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'Ba4 Na O12 Sb3'
_chemical_formula_weight         1129.6
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2785(2)
_cell_length_b                   8.2785(2)
_cell_length_c                   8.2785(2)
_cell_measurement_temperature    298
_cell_volume                     567.36(2)
_diffrn_measurement_device       'TOF detector banks at +-90\%, +-148\%'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Neutron TOF'
_exptl_crystal_density_diffrn    6.62
_refine_ls_number_parameters     41
_refine_ls_number_reflns         303
_refine_ls_R_factor_obs          '7.25 (profile)'
_refine_ls_wR_factor_obs         '10.63 (weighted profile)'
_cod_data_source_file            st1048.cif
_cod_data_source_block           st1048_structure_1_of_1
_cod_original_cell_volume        566.22
_cod_original_formula_sum        'Ba4 Na1 O12 Sb3'
_cod_database_code               2001366
Structure of the dimeric complex of iron(III) chloride with pyridoxine
Sabirov, V. Kh.; Porai-Koshitz, M. A.; Struchkov, Yu. T.; Acta Crystallographica Section C 49 (1993) 1611–1614; doi:10.1107/S0108270193000691

data_2001377
_publ_section_title
;
 Structure of the dimeric complex of iron(III) chloride with pyridoxine
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1611
_journal_page_last               1614
_journal_paper_doi               10.1107/S0108270193000691
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H24 Cl4 Fe2 N2 O8'
_chemical_formula_weight         625.87
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 93.090(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1390(10)
_cell_length_b                   7.9070(10)
_cell_length_c                   20.199(2)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    173
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12.5
_cell_volume                     1138.5(2)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            2653
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.79
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       wedge
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.31
_refine_ls_goodness_of_fit_obs   0.93
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1855
_refine_ls_R_factor_obs          0.0235
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.0257
_reflns_number_observed          1855
_reflns_number_total             2467
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            vs1005.cif
_cod_data_source_block           vs1005_structure_1_of_1
_cod_original_cell_volume        1138.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2001377