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_4343214
_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         'C56 H45 Cl P3 Ru S3, 2(C H4 O), Cl'
_chemical_formula_sum            'C58 H53 Cl2 O2 P3 Ru S3'
_chemical_formula_weight         1143.06
_chemical_name_systematic
;
 [chlorobis(triphenylphosphine)(dithiocarboxytriphenylphosphine)-
 (thiocarbonyl)ruthenium(II)] chloride . 2 methanol cocrystal
;
_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                82.295(4)
_cell_angle_beta                 72.142(4)
_cell_angle_gamma                87.187(4)
_cell_formula_units_Z            2
_cell_length_a                   12.8823(17)
_cell_length_b                   12.8979(16)
_cell_length_c                   16.549(2)
_cell_measurement_reflns_used    9572
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      33.02
_cell_measurement_theta_min      2.29
_cell_volume                     2593.5(6)
_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-2008 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46032
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.563
_diffrn_reflns_theta_min         1.593
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.4353
_exptl_absorpt_correction_T_min  0.3953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.676
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         17221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+1.2464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0608
_refine_ls_wR_factor_ref         0.0639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14884
_reflns_number_total             17221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00461_si_001.cif
_cod_data_source_block           kbg172
_cod_database_code               4343214
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.873
_shelx_estimated_absorpt_t_max   0.919
_shelx_res_checksum              3600
_shelx_hkl_checksum              62260