Formation of a Stable Complex, RuCl2(S2CPPh3)(PPh3)2, Containing an Unstable Zwitterion from the Reaction of RuCl2(PPh3)3 with Carbon Disulfide.
Ghiassi, Kamran B.; Walters, Daniel T.; Aristov, Michael M.; Loewen, Natalia D.; Berben, Louise A.; Rivera, Melissa; Olmstead, Marilyn M.; Balch, Alan L.; Inorganic chemistry 54 (2015) 4565–4573; doi:10.1021/acs.inorgchem.5b00461

data_4342807
_publ_section_title
;
 Formation of a Stable Complex, RuCl2(S2CPPh3)(PPh3)2, Containing an
 Unstable Zwitterion from the Reaction of RuCl2(PPh3)3 with Carbon
 Disulfide.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4565
_journal_page_last               4573
_journal_paper_doi               10.1021/acs.inorgchem.5b00461
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C55 H45 Cl2 P3 Ru S2, C S2'
_chemical_formula_sum            'C56 H45 Cl2 P3 Ru S4'
_chemical_formula_weight         1111.04
_chemical_name_systematic
;
 dichloro(triphenylphosphoniodithiocarboxylato-S,S')bis(triphenylphosphine)-
 ruthenium(II)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                72.625(4)
_cell_angle_beta                 68.880(3)
_cell_angle_gamma                61.107(3)
_cell_formula_units_Z            2
_cell_length_a                   12.855(3)
_cell_length_b                   13.242(3)
_cell_length_c                   17.825(4)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.60
_cell_measurement_theta_min      3.08
_cell_volume                     2449.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'Apex2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            79995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         36.651
_diffrn_reflns_theta_min         2.138
_diffrn_source                   'ALS, Beamline 11.3.1'
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_T_max  0.4385
_exptl_absorpt_correction_T_min  0.3575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            red-violet
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.337
_refine_diff_density_min         -2.565
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         18182
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0221P)^2^+6.6195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1028
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16811
_reflns_number_total             18182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00461_si_005.cif
_cod_data_source_block           kbg149
_cod_depositor_comments          'Adding full bibliography for 4342807.cif.'
_cod_database_code               4342807
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.930
_shelx_res_checksum              99863
_shelx_hkl_checksum              29109