Bis(pentafluorobenzenethiolato-κ<i>S</i>){(pentafluorophenyl)phenyl[3,4,5,6-tetrafluoro-2-(pentafluorophenylsulfanyl)phenyl]phosphane-κ^2^<i>P</i>,<i>S</i>}platinum(II) dichloromethane hemisolvate
Bernès, Sylvain; Torrens, Hugo; IUCrData 1 (2016) x160696–; doi:10.1107/S2414314616006969

data_1543255
_publ_section_title
;
 Bis(pentafluorobenzenethiolato-\k<i>S</i>){(pentafluorophenyl)phenyl[3,4,5,6-tetrafluoro-2-(pentafluorophenylsulfanyl)phenyl]phosphane-\k^2^<i>P</i>,<i>S</i>}platinum(II)
 dichloromethane hemisolvate
;
_journal_coeditor_code           FF4006
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x160696
_journal_paper_doi               10.1107/S2414314616006969
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac
'[Pt (C6 F5 S)2 (C24 H5 F14 P S)], 0.5C H2 Cl2'
_chemical_formula_moiety         'C36 H5 F24 P Pt S3, 0.5(C1 H2 Cl2)'
_chemical_formula_sum            'C36.5 H6 Cl F24 P Pt S3'
_chemical_formula_weight         1258.10
_chemical_name_systematic
'Bis(pentafluorobenzenethiolato-\k<i>S</i>){(pentafluorophenyl)phenyl[3,4,5,6-tetrafluoro-2-(pentafluorophenylsulfanyl)phenyl]phosphane-\k^2^<i>P</i>,<i>S</i>}platinum(II) dichloromethane hemisolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.477(8)
_cell_angle_beta                 96.359(8)
_cell_angle_gamma                111.675(7)
_cell_formula_units_Z            2
_cell_length_a                   11.2908(10)
_cell_length_b                   13.8516(14)
_cell_length_c                   14.6956(17)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      12.51
_cell_measurement_theta_min      3.63
_cell_volume                     2014.6(4)
_computing_cell_refinement
;
XSCANS (Bruker, 1997)
;
_computing_data_collection
;
XSCANS (Bruker, 1997)
;
_computing_data_reduction
;
XSCANS (Bruker, 1997)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15487
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.842
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.886
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(XSCANS; Bruker, 1997)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_description       plate
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.736
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     614
_refine_ls_number_reflns         9078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0456P)^2^+0.2045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                7392
_reflns_number_total             9078
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ff4006sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C36.50 H6 Cl F24 P Pt S3'
_cod_database_code               1543255
_shelx_hkl_checksum              34541
_shelx_res_checksum              12443
_cod_database_fobs_code 1543255