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_4343212
_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
'2(C55 H45 Cl2 P3 Ru S2), 0.5(C S2), 0.5(C7 H8)'
_chemical_formula_sum            'C57 H47 Cl2 P3 Ru S2.5'
_chemical_formula_weight         1076.97
_chemical_name_systematic
;
 dichloro(bis(triphenylphosphine))dithiocarboxytriphenylphophine)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                73.540(4)
_cell_angle_beta                 68.684(4)
_cell_angle_gamma                62.494(3)
_cell_formula_units_Z            2
_cell_length_a                   12.872(3)
_cell_length_b                   13.089(3)
_cell_length_c                   17.688(4)
_cell_measurement_reflns_used    8377
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      31.37
_cell_measurement_theta_min      2.30
_cell_volume                     2438.3(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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16077
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.577
_diffrn_reflns_theta_min         2.305
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.088
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         16077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0517P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12890
_reflns_number_total             16077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00461_si_004.cif
_cod_data_source_block           kbg87
_cod_original_cell_volume        2438.5(10)
_cod_original_formula_sum        'C57 H47 Cl2 P3 Ru S2.50'
_cod_database_code               4343212
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.929
_shelx_res_checksum              30571
_shelx_hkl_checksum              47394