cis and trans influences on [Pt(SRF)(triphos)]+complexes (SRF= polyfluorobenzothiolate)
Cervantes, Ruy; Tiburcio, Jorge; Torrens, Hugo; New J. Chem. 39 (2015) 631–; doi:10.1039/C4NJ01686F

data_7054526
_publ_section_title
;
 cis and trans influences on [Pt(SRF)(triphos)]+complexes (SRF=
 polyfluorobenzothiolate)
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              631
_journal_paper_doi               10.1039/C4NJ01686F
_journal_volume                  39
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C41 H33 F7 P3 Pt1 S1, C1 F3 O3 S1''
_chemical_formula_sum            'C42 H33 F10 O3 P3 Pt S2'
_chemical_formula_weight         1127.80
_chemical_name_common            '[Pt(p-SC6F4CF3)(triphos)][OTf]'
_chemical_name_systematic        'Platinum-triphos-SC7F7 Triflate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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-97
_cell_angle_alpha                67.229(3)
_cell_angle_beta                 81.640(2)
_cell_angle_gamma                71.075(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1223(4)
_cell_length_b                   13.6579(6)
_cell_length_c                   16.7386(7)
_cell_measurement_reflns_used    38201
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.91
_cell_volume                     2217.22(17)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics    'Bruker SHELXTL XP'
_computing_publication_material  'Bruker SHELXTL XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  '95mm CCD camera on \k-goniostat'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11281
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.31
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              Rigaku
_exptl_absorpt_coefficient_mu    3.447
_exptl_absorpt_correction_T_max  0.6457
_exptl_absorpt_correction_T_min  0.4511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.235
_refine_diff_density_min         -3.507
_refine_diff_density_rms         0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         6966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.335
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0866
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2972
_reflns_number_gt                5962
_reflns_number_total             6966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01686f2.cif
_cod_data_source_block           jtk64
_cod_depositor_comments
'Adding full bibliography for 7054526--7054528.cif.'
_cod_original_cell_volume        2217.22(16)
_cod_original_formula_sum        'C42 H33 F10 O3 P3 Pt1 S2'
_cod_database_code               7054526