Redox bifunctionality in a Pt(ii) dithiolene complex of a tetrathiafulvalene diphosphine ligand
Shin, Kyong-Soon; Jung, YounJung; Lee, Su-Kyung; Fourmigué, Marc; Barrière, Frédéric; Bergamini, Jean-François; Noh, Dong-Youn; Dalton Transactions  (2008) 5869–5871; doi:10.1039/B812797b

data_7004782
_publ_section_title
;
 Redox bifunctionality in a Pt(ii) dithiolene complex of a
 tetrathiafulvalene diphosphine ligand
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              5869
_journal_page_last               5871
_journal_paper_doi               10.1039/B812797b
_journal_year                    2008
_chemical_formula_moiety         'C35 H26 P2 Pt S9, C H Cl3'
_chemical_formula_sum            'C36 H27 Cl3 P2 Pt S9'
_chemical_formula_weight         1111.5
_chemical_name_common            '(o-P2)Pt(dmit), CHCl3'
_chemical_name_systematic
;
3,4-dimethyl-3',4'-bis(diphenylphosphino)tetrathiafulvalene, platinum(II)
1,3-dithiole-2-thione-4,5-dithiolate, chloroform solvate
;
_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_date             2007-07-20T17:46:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 96.911(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2717(6)
_cell_length_b                   26.2907(17)
_cell_length_c                   15.3070(11)
_cell_measurement_reflns_used    5536
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.53
_cell_volume                     4103.6(5)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by SAINT Bruker-AXS'
_diffrn_orient_matrix_UB_11      -0.21291E-1
_diffrn_orient_matrix_UB_12      0.367013E-1
_diffrn_orient_matrix_UB_13      0.79336E-2
_diffrn_orient_matrix_UB_21      -0.4064E-2
_diffrn_orient_matrix_UB_22      -0.60987E-2
_diffrn_orient_matrix_UB_23      0.640995E-1
_diffrn_orient_matrix_UB_31      0.956418E-1
_diffrn_orient_matrix_UB_32      0.7911E-2
_diffrn_orient_matrix_UB_33      0.126094E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38291
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.4
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.179
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.610013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         9441
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0302
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0247P)^2^+3.2577P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.068
_reflns_number_gt                8019
_reflns_number_total             9441
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B812797b.txt
_cod_data_source_block           P2Ptdmit
_cod_database_code               7004782