<i>cis</i>-Bis(dimethyl sulfide)dinitratoplatinum(II) at 295 and 150K
Hansson, Christian; Oskarsson, Åke; Acta Crystallographica Section C 63 (2007) m465–m468; doi:10.1107/S0108270107040504

data_2016196
_publ_section_title
;
 <i>cis</i>-Bis(dimethyl sulfide)dinitratoplatinum(II) at 295 and 150K
;
_journal_coeditor_code           GG3113
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m465
_journal_page_last               m468
_journal_paper_doi               10.1107/S0108270107040504
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pt (N O3)2 (C2 H6 S)2]'
_chemical_formula_moiety         'C4 H12 N2 O6 Pt S2'
_chemical_formula_sum            'C4 H12 N2 O6 Pt S2'
_chemical_formula_weight         443.37
_chemical_name_systematic
;
cis-Bis(dimethyl sulfide)dinitratoplatinum(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.402(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0762(11)
_cell_length_b                   9.5937(5)
_cell_length_c                   16.1552(11)
_cell_measurement_reflns_used    23666
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      32.98
_cell_measurement_theta_min      2.12
_cell_volume                     2390.2(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2000) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
;
CRYSTALS (Betteridge <i>et al.</i>,  2003) and
enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      295.0(10)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Oxford Diffraction XCALIBUR3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23666
_diffrn_reflns_theta_full        27.672
_diffrn_reflns_theta_max         32.94
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.100
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2006)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    2.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.819
_refine_diff_density_min         -2.659
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         8172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0603P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                4952
_reflns_number_total             8172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3113.cif
_cod_data_source_block           I_295
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2016196
_cod_database_fobs_code          2016196