Syntheses, Structural Determinations of [Ru(ROCS2)2(PPh3)2]+/0Pairs, and Kinetic Analyses of Thermal Reactions Involving Transienttrans-[Ru(iPrOCS2)2(PPh3)2] Species (ROCS2-= Ethyl- or Isopropyldithiocarbonate and PPh3= Triphenylphosphine)
Noda, Kyoko; Ohuchi, Yuko; Hashimoto, Akira; Fujiki, Masayuki; Itoh, Sumitaka; Iwatsuki, Satoshi; Noda, Toshiaki; Suzuki, Takayoshi; Kashiwabara, Kazuo; Takagi, Hideo D.; Inorganic Chemistry 45 (2006) 1349–1355; doi:10.1021/ic051487l

data_4331742
_publ_section_title
;
 Syntheses, Structural Determinations of [Ru(ROCS2)2(PPh3)2]+/0Pairs, and
 Kinetic Analyses of Thermal Reactions Involving
 Transienttrans-[Ru(iPrOCS2)2(PPh3)2] Species (ROCS2-= Ethyl- or
 Isopropyldithiocarbonate and PPh3= Triphenylphosphine)
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1349
_journal_page_last               1355
_journal_paper_doi               10.1021/ic051487l
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety
'C44 H44 O2 P2 Ru S4, 0.5(C H2 Cl2), 0.5(C2 H3 N)'
_chemical_formula_sum            'C45.5 H46.5 Cl N0.5 O2 P2 Ru S4'
_chemical_formula_weight         959.03
_chemical_name_systematic
; 
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.545(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.052(5)
_cell_length_b                   36.352(14)
_cell_length_c                   20.134(9)
_cell_measurement_reflns_used    42139
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     8672(6)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0701
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            62409
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.9307
_exptl_absorpt_correction_T_min  0.8389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3952
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.151
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1020
_refine_ls_number_reflns         19812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1251
_reflns_number_gt                12135
_reflns_number_total             19812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic051487lsup2.cif
_cod_data_source_block           cisPrdto
_cod_original_formula_sum        'C45.50 H46.50 Cl N0.50 O2 P2 Ru S4'
_cod_database_code               4331742