[(1,2:5,6-η)-Cycloocta-1,5-diene]bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiolato]platinum(II)
Rivera, Guillermina; Torrens, Hugo; Bernès, Sylvain; Acta Crystallographica Section E 62 (2006) m3287–m3288; doi:10.1107/S1600536806044436

data_2211318
_publ_section_title
'[(1,2:5,6-\h)-Cycloocta-1,5-diene]bis[2,3,5,6-tetrafluoro-4-(trifluoromethyl)benzenethiolato]platinum(II)'
_journal_coeditor_code           CF2063
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3287
_journal_page_last               m3288
_journal_paper_doi               10.1107/S1600536806044436
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pt (C7 F7 S)2 (C8 H12)]'
_chemical_formula_moiety         'C22 H12 F14 Pt S2'
_chemical_formula_sum            'C22 H12 F14 Pt S2'
_chemical_formula_weight         801.53
_chemical_name_systematic
;
[(1,2:5,6-\h)-Cycloocta-1,5-diene]bis[2,3,5,6-tetrafluoro-4-
(trifluoromethyl)benzenethiolato]platinum(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 131.392(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4374(15)
_cell_length_b                   12.9716(10)
_cell_length_c                   13.3604(11)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      12.47
_cell_measurement_theta_min      4.69
_cell_volume                     2397.1(4)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1998)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4611
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.148
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.833
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3499
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+4.9564P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                2908
_reflns_number_total             3499
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2063.cif
_cod_data_source_block           I
_cod_original_cell_volume        2397.1(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2211318
_cod_database_fobs_code          2211318