Di-μ-phenylthio-bis[bis(triethylphosphine-<i>P</i>)platinum(II)] Bis(hexafluorophosphate), [Pt~2~(μ-SPh)~2~(PEt~3~)~4~](PF~6~)~2~
Bruhn, Clemens; Becke, Steffi; Steinborn, Dirk; Acta Crystallographica Section C 54 (1998) 1102–1103; doi:10.1107/S0108270198001097

data_2007545
_publ_section_title
;
 Di-\m-phenylthio-bis[bis(triethylphosphine-<i>P</i>)platinum(II)]
 Bis(hexafluorophosphate), [Pt~2~(\m-SPh)~2~(PEt~3~)~4~](PF~6~)~2~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1102
_journal_page_last               1103
_journal_paper_doi               10.1107/S0108270198001097
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Pt2 (C6 H5 S)2 (C6 H15 P)4][PF6]2'
_chemical_formula_moiety         'C36 H70 P4 Pt2 S2 2+ , 2(P F6 1-)'
_chemical_formula_sum            'C36 H70 F12 P6 Pt2 S2'
_chemical_formula_weight         1371.04
_chemical_name_systematic
;
 Di-\m-phenylthio-tetrakis(triethylphosphine)diplatinum(II)
 hexafluorophosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                65.67(2)
_cell_angle_beta                 84.14(2)
_cell_angle_gamma                65.641(13)
_cell_formula_units_Z            1
_cell_length_a                   11.150(2)
_cell_length_b                   11.232(2)
_cell_length_c                   12.176(3)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.93
_cell_measurement_theta_min      4.36
_cell_volume                     1261.5(5)
_computing_cell_refinement       STADI-4
_computing_data_collection       'STADI-4 (STOE, 1996a)'
_computing_data_reduction        'X-RED (STOE, 1996b)'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'STOE Stadi-4 four-circle diffractometer'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5048
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    5.881
_exptl_absorpt_correction_T_max  0.56
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type
;
 semi-empirical via \y scans (North et al., 1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.550
_refine_ls_extinction_coef       0.0063(5)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_obs          .0316
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0582P)^2^+0.0415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0883
_refine_ls_wR_factor_obs         .0825
_reflns_number_observed          4120
_reflns_number_total             4454
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1346.cif
_cod_data_source_block           na1346
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0582P)^2^+0.0415P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0582P)^2^+0.0415P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1261.6(4)
_cod_database_code               2007545