Hexafluorophosphates of chlorotris(dimethyl sulfide)platinum(II) and bromotris(dimethyl sulfide)platinum(II)
Hansson, Christian; Kukushkin, Vadim Yu.; Lövqvist, Karin; Yong, Shen; Oskarsson, Åke; Acta Crystallographica Section C 59 (2003) m432–m434; doi:10.1107/S0108270103020225

data_2013535
_publ_section_title
;
 Hexafluorophosphates of chlorotris(dimethyl sulfide)platinum(II) and
 bromotris(dimethyl sulfide)platinum(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m432
_journal_page_last               m434
_journal_paper_doi               10.1107/S0108270103020225
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Pt Cl (C2 H6 S)3] P F6'
_chemical_formula_moiety         'C6 H18 Cl Pt S3 1+, F6 P 1-'
_chemical_formula_sum            'C6 H18 Cl F6 P Pt S3'
_chemical_formula_weight         561.89
_chemical_name_systematic
;
Chlorotris(dimethyl sulfide-\kS)platinum(II) hexafluorophosphate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.92(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3027(17)
_cell_length_b                   24.083(5)
_cell_length_c                   8.5884(17)
_cell_measurement_reflns_used    6410
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      1.69
_cell_volume                     1666.9(6)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1995)'
_computing_data_reduction        SAINT-Plus
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17196
_diffrn_reflns_theta_full        29.0
_diffrn_reflns_theta_max         33.16
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    9.089
_exptl_absorpt_correction_T_max  0.483
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    2.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.926
_refine_ls_extinction_coef       0.00133(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         5511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                3939
_reflns_number_total             5511
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1144.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        1666.8(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2013535
_cod_database_fobs_code          2013535