Low-temperature redetermination of <i>trans</i>-tetrabromidobis(dimethyl sulfide-κ<i>S</i>)platinum(IV)
Muller, Alfred; Meijboom, Reinout; Acta Crystallographica Section E 63 (2007) m3075–m3075; doi:10.1107/S1600536807058321

data_2216687
_publ_section_title
;
 Low-temperature redetermination of
 <i>trans</i>-tetrabromidobis(dimethyl sulfide-\k<i>S</i>)platinum(IV)
;
_journal_coeditor_code           NG2369
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3075
_journal_page_last               m3075
_journal_paper_doi               10.1107/S1600536807058321
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pt Br4 (C2 H6 S)2]'
_chemical_formula_moiety         'Pt Br4 (C2 H6 S)2'
_chemical_formula_sum            'C4 H12 Br4 Pt S2'
_chemical_formula_weight         638.99
_chemical_name_systematic
;
<i>trans</i>-tetrabromidobis(dimethyl sulfide-\kS)platinum(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 100.6740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1993(2)
_cell_length_b                   7.0922(2)
_cell_length_c                   12.6033(3)
_cell_measurement_reflns_used    7741
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      3.04
_cell_volume                     632.38(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type
;
Bruker X8 APEXII 4K Kappa CCD
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12836
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    24.01
_exptl_absorpt_correction_T_max  0.2386
_exptl_absorpt_correction_T_min  0.0978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.603
_refine_diff_density_min         -2.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_gt           0.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0206P)^2^+0.9733P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.048
_reflns_number_gt                1503
_reflns_number_total             1577
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2369.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2216687
_cod_database_fobs_code          2216687