Bis[<i>S</i>-methyl 3-(2-bromobenzylidene)dithiocabazato-<i>N</i>^3^,<i>S</i>]platinum(II)
Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Zhu, Xu-Hui; Xu, Yan; Chen, Xiao-Feng; You, Xiao-Zeng; Acta Crystallographica Section C 56 (2000) e6–e7; doi:10.1107/S010827019901611X

data_2010564
_publ_section_title
;
 Bis[<i>S</i>-methyl
 3-(2-bromobenzylidene)dithiocabazato-<i>N</i>^3^,<i>S</i>]platinum(II)
;
_journal_data_validation_number  IUC9900182
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e6
_journal_page_last               e7
_journal_paper_doi               10.1107/S010827019901611X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Pt (C9 H8 Br N2 S2)2]'
_chemical_formula_sum            'C18 H16 Br2 N4 Pt S4'
_chemical_formula_weight         771.50
_chemical_name_common
;
Bis(2-Bromobenzaldehyde S-methyl dithiocabazate)Pt(II)
;
_chemical_name_systematic
;
Bis(2-Bromobenzaldehyde S-methyl dithiocabazate)Pt(II)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.97390(10)
_cell_length_b                   14.1721(2)
_cell_length_c                   20.3772(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.00
_cell_volume                     2302.76(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_publication_material  'SHELXTL and PLATON (Spek, 1990)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .042
_diffrn_reflns_av_sigmaI/netI    .029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            14693
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    9.94
_exptl_absorpt_correction_T_max  .370
_exptl_absorpt_correction_T_min  .070
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.23
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          .34
_exptl_crystal_size_mid          .24
_exptl_crystal_size_min          .10
_refine_diff_density_max         .879
_refine_diff_density_min         -2.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0405P)^2^+3.2007P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .084
_reflns_number_gt                2191
_reflns_number_total             2865
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0193.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2010564
_cod_database_fobs_code          2010564