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_4327250
_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         '[C58 H56 P2 Pt S2], 3 (C H Cl3)'
_chemical_formula_sum            'C61 H59 Cl9 P2 Pt S2'
_chemical_formula_weight         1432.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                103.082(4)
_cell_angle_beta                 105.661(4)
_cell_angle_gamma                96.134(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7310(6)
_cell_length_b                   13.7027(7)
_cell_length_c                   20.5167(12)
_cell_measurement_temperature    100(2)
_cell_volume                     3043.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method
'1002 images at 0.5 deg. stepwise rotation in omega and phi, 60 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  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31494
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    2.860
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       'transparent crystal fragment'
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.792
_refine_diff_density_min         -2.402
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         13913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0450P)^2^+25.9414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                12554
_reflns_number_total             13913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0701302B2B-file002_3.cif
_cod_data_source_block           3
_cod_database_code               4327250