Dimerization Processes of Square Planar [PtII(tbpy)(dithiolato.)]+ Radicals
József Sándor Pap; Flávio Luiz Benedito; Eberhard Bothe; Eckhard Bill; Serena DeBeer George; Thomas Weyhermüller; Karl Wieghardt; Inorganic Chemistry 46 (2007) 4187–4196; doi:10.1021/ic070130+

data_4327251
_publ_section_title
;
 Dimerization Processes of Square Planar [PtII(tbpy)(dithiolato.)]+
 Radicals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4187
_journal_page_last               4196
_journal_paper_doi               10.1021/ic070130+
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '[C44 H52 Pt S4], (C7 H8)'
_chemical_formula_sum            'C51 H60 Pt S4'
_chemical_formula_weight         996.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9920(8)
_cell_length_b                   35.632(2)
_cell_length_c                   11.1812(6)
_cell_measurement_temperature    100(2)
_cell_volume                     4777.7(5)
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_collection       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'965 images at 0.5 deg. stepwise rotation in omega and phi, 65 sec./frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode, 50 kV, 80 mA'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_sigmaI/netI    0.0957
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            41461
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         7.00
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.8338
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'redish brown'
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.094
_refine_diff_density_min         -1.826
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.071(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8615
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0525
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                6663
_reflns_number_total             8615
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0701302B2B-file002_4.cif
_cod_data_source_block           4
_cod_database_code               4327251