Dangling Thiyl Radical: Stabilized in [PPh4]2[(bdt)WVI(O)(μ-S)2CuI(SC6H4S.)]
Moumita Bose; Golam Moula; Ameerunisha Begum; Sabyasachi Sarkar; Inorganic Chemistry 50 (2011) 3852–3854; doi:10.1021/ic200258u

data_4325012
_publ_section_title
;
 Dangling Thiyl Radical: Stabilized in
 [PPh4]2[(bdt)WVI(O)(\m-S)2CuI(SC6H4S.)]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3852
_journal_page_last               3854
_journal_paper_doi               10.1021/ic200258u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C54 H45 Cu O2 P2 S3 W'
_chemical_formula_sum            'C54 H45 Cu O2 P2 S3 W'
_chemical_formula_weight         1131.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.070(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   9.864(5)
_cell_length_b                   18.786(5)
_cell_length_c                   25.700(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4762(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SAINT (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 2002)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'Omega scans'
_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  0.0676
_diffrn_reflns_av_sigmaI/netI    0.0775
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26293
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    3.101
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_description       block
_exptl_crystal_F_000             2264
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.164
_refine_diff_density_min         -1.890
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.337
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9333
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.337
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0678P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1581
_refine_ls_wR_factor_ref         0.1773
_reflns_number_gt                7035
_reflns_number_total             9333
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200258u_si_003.cif
_cod_data_source_block           1maya
_cod_database_code               4325012