LMucko/crystallography-open-database huggingface dataset:
Structure of hexaaquacobalt hydrogen phthalate
Kariuki, B. M.; Jones, W.; Acta Crystallographica Section C 49 (1993) 2100–2102; doi:10.1107/S0108270193005918

data_2001150
_publ_section_title
;
 Structure of hexaaquacobalt hydrogen phthalate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2100
_journal_page_last               2102
_journal_paper_doi               10.1107/S0108270193005918
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H22 Co O14'
_chemical_formula_weight         497.28
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           'SHELX76 (Sheldrick, 1976) and IntTabIV'
_cell_angle_alpha                90.0
_cell_angle_beta                 91.05(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   12.760(6)
_cell_length_b                   5.319(4)
_cell_length_c                   14.933(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
_cell_measurement_theta_min      9
_cell_volume                     1013.3(11)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.07
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2072
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_description       Plates
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.19
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1173
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.285
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      ?
_reflns_number_observed          1173
_reflns_number_total             1779
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            hu1032.cif
_cod_data_source_block           hu1032_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1013.3
_cod_database_code               2001150
Structure of diethyl 5,11,17,23-tetra-<i>tert</i>-butyl-26,28-bis(2-methoxyethoxy)calix[4]arene-25,27-bis(oxyacetate)
Guelzim, A.; Khrifi, S.; Baert, F.; Asfari, Z.; Vicens, J.; Acta Crystallographica Section C 49 (1993) 2121–2124; doi:10.1107/S010827019300349X

data_2001164
_publ_section_title
;Structure of diethyl
 5,11,17,23-tetra-<i>tert</i>-butyl-26,28-bis(2-methoxyethoxy)calix[4]arene-25,27-bis(oxyacetate)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2121
_journal_page_last               2124
_journal_paper_doi               10.1107/S010827019300349X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C58 H80 O10'
_chemical_formula_weight         937.3
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source
'IntTabIV and Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                90.0
_cell_angle_beta                 126.910(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   25.767(2)
_cell_length_b                   13.897(2)
_cell_length_c                   19.867(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      15
_cell_volume                     5688.3(17)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.03
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8108
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  120
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.55
_exptl_absorpt_correction_type   'None. Lorentz-Polarisation correction applied'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.17
_refine_ls_goodness_of_fit_obs   2.31
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     613
_refine_ls_number_reflns         3068
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.095
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          3068
_reflns_number_total             4225
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1034.cif
_cod_data_source_block           pa1034_structure_1_of_1
_cod_original_cell_volume        5688.3(4)
_cod_database_code               2001164
Structure of [2]benzoxepino[4,3-<i>b</i>]indole
Glendinning, A.; Hunter, W. N.; Joule, J. A.; Leonard, G. A.; Acta Crystallographica Section C 49 (1993) 2126–2128; doi:10.1107/S0108270193004299

data_2001166
_publ_section_title
;
 Structure of [2]benzoxepino[4,3-<i>b</i>]indole
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2126
_journal_page_last               2128
_journal_paper_doi               10.1107/S0108270193004299
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C16 H11 N O2'
_chemical_formula_weight         249.27
_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'
_atom_type_scat_source
; Cromer & Waber (1974) with
anomalous dispersion effects (Ibers
& Hamilton, 1964)
;
_cell_angle_alpha                90.
_cell_angle_beta                 93.959(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.4420(10)
_cell_length_b                   4.561(6)
_cell_length_c                   18.037(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      79.87
_cell_measurement_theta_min      62.57
_cell_volume                     1185.3(16)
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1780
_diffrn_reflns_theta_max         120
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.711
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.15
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     216
_refine_ls_number_reflns         1706
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'Weights from default scheme in TEXSAN'
_refine_ls_wR_factor_obs         0.048
_reflns_number_observed          1076
_reflns_number_total             1724
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            ha1045.cif
_cod_data_source_block           ha1045_structure_1_of_1
_cod_original_formula_sum        'C16 H11 N1 O2'
_cod_database_code               2001166
Redetermination of the structures of 1-naphthoic acid and 2-naphthoic acid
Fitzgerald, L. J.; Gerkin, R. E.; Acta Crystallographica Section C 49 (1993) 1952–1958; doi:10.1107/S0108270193002641

data_2001225
_publ_section_title
;
 Redetermination of the structures of 1-naphthoic acid and 2-naphthoic
 acid
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1952
_journal_page_last               1958
_journal_paper_doi               10.1107/S0108270193002641
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C11 H8 O2'
_chemical_formula_weight         172.18
_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
; from Cromer & Waber (1974) for C and O atoms and from
Stewart, Davidson & Simpson (1965) for H atoms
;
_cell_angle_alpha                90.
_cell_angle_beta                 92.04(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.906(3)
_cell_length_b                   3.842(5)
_cell_length_c                   30.958(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     820.9(11)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            2316
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        +-2.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.39
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       1.66E-6(64)
_refine_ls_extinction_method     'Zachariasen (1963, 1968)'
_refine_ls_goodness_of_fit_obs   1.93
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     151
_refine_ls_number_reflns         1050
_refine_ls_R_factor_obs          0.046
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      \s~F~^-2^
_refine_ls_wR_factor_obs         0.055
_reflns_number_observed          1050
_reflns_number_total             2148
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            st1051.cif
_cod_data_source_block           st1051_structure_1_of_2
_cod_original_cell_volume        821.0(10)
_cod_database_code               2001225
Structure of ethyl 2-cyano-3-(4-methylphenyl)propenoate
He, Y.; Shi, J.; Su, G.; Acta Crystallographica Section C 49 (1993) 2000–2002; doi:10.1107/S0108270193004305

data_2001248
_publ_section_title
;
 Structure of ethyl 2-cyano-3-(4-methylphenyl)propenoate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2000
_journal_page_last               2002
_journal_paper_doi               10.1107/S0108270193004305
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C13 H13 N O2'
_chemical_formula_weight         215.25
_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           'Cromer & waber (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 96.06
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.882(5)
_cell_length_b                   17.956(3)
_cell_length_c                   9.584(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     1177.7(12)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2879
_diffrn_reflns_theta_max         27
_diffrn_standards_decay_%        '20% decrease, correction applied'
_diffrn_standards_interval_time  66.67
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.77
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.21
_exptl_crystal_density_meas      1.214
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.823
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1211
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          1211
_reflns_number_total             2803
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ha1046.cif
_cod_data_source_block           ha1046_structure_1_of_1
_cod_original_cell_volume        1178.0(10)
_cod_original_formula_sum        'C13 H13 N1 O2'
_cod_database_code               2001248
Structure of bis(2-amino-5-benzoylphenyl) diselenide
Warin, V.; Guelzim, A.; Baert, F.; Galet, V.; Houssin, R.; Lesieur, D.; Acta Crystallographica Section C 49 (1993) 2005–2007; doi:10.1107/S0108270193003506

data_2001251
_publ_section_title
;
 Structure of bis(2-amino-5-benzoylphenyl) diselenide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2005
_journal_page_last               2007
_journal_paper_doi               10.1107/S0108270193003506
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C26 H20 N2 O2 Se2'
_chemical_formula_weight         550.2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source
'IntTabIV and Stewart, Davidson & Simpson (1965)'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.87
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.030(5)
_cell_length_b                   15.030(4)
_cell_length_c                   8.874(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     2268.5(14)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6846
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    3.18
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.61
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.93
_refine_ls_number_parameters     348
_refine_ls_number_reflns         2626
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          2626
_reflns_number_total             6178
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            pa1036.cif
_cod_data_source_block           pa1036_structure_1_of_1
_cod_original_cell_volume        2268.56
_cod_database_code               2001251
2,4:3,5-Di-<i>O</i>-méthylène-1-<i>p</i>-toluènesulfonylxylitol
Rodier, N.; Ronco, G.; Julien, R.; Postel, D.; Villa, P.; Acta Crystallographica Section C 49 (1993) 2032–2033; doi:10.1107/S0108270193005153

data_2001264
_publ_section_title
;
 2,4:3,5-Di-<i>O</i>-m\'ethyl\`ene-1-<i>p</i>-tolu\`enesulfonylxylitol
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2032
_journal_page_last               2033
_journal_paper_doi               10.1107/S0108270193005153
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C14 H18 O7 S'
_chemical_formula_weight         330.4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 117.50(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.466(5)
_cell_length_b                   9.554(2)
_cell_length_c                   18.936(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      16.77
_cell_volume                     3123.8(14)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\=\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2315
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        <9
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.09
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            incolore
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       'plaquette hexagonale'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.36(5)
_refine_diff_density_min         -0.21(5)
_refine_ls_extinction_coef       5.9E-7(2)
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.94
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     254
_refine_ls_number_reflns         1907
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      '1 pour toutes les r\'eflexions'
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          1907
_reflns_number_total             2315
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            pa1045.cif
_cod_data_source_block           pa1045_structure_1_of_1
_cod_original_cell_volume        3124(3)
_cod_original_formula_sum        'C14 H18 O7 S1'
_cod_database_code               2001264
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_2001271
_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            'C7 H13 Br2 N5 O4 Pt'
_chemical_formula_weight         586.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2a 2n'
_space_group_name_H-M_alt        'P n c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.214(6)
_cell_length_b                   19.077(8)
_cell_length_c                   9.991(4)
_cell_volume                     2900(2)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    15.25
_exptl_crystal_density_diffrn    2.684
_exptl_crystal_F_000             2160
_cod_data_source_file            cd1020.cif
_cod_data_source_block           cd1020a
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-09

 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-19

 Marking atoms 'N(5A)', 'C(6A)', 'C(7A)', 'H(6Aa)', 'H(6Ab)', 'H(7Aa)',
 'H(7Ab)', 'HN(5A)' and 'N(5B)', 'C(6B)', 'C(7B)', 'H(6Ba)', 'H(6Bb)',
 'H(7Ba)', 'H(7Bb)' as belonging to disorder sites '1' and '2' with the
 occupancies 0.66 and 0.34 accordingly.

 Antanas Vaitkus,
 2017-01-19

 Adding the _atom_site_type_symbol data item.

 Antanas Vaitkus,
 2017-01-19
;
_cod_original_sg_symbol_Hall     '-P 2a -2n'
_cod_database_code               2001271