Syntheses, structural determinations of [Ru(ROCS2)2(PPh3)2](+/0) pairs, and kinetic analyses of thermal reactions involving transient trans-[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_4340182
_publ_section_title
;
 Syntheses, structural determinations of [Ru(ROCS2)2(PPh3)2](+/0) pairs,
 and kinetic analyses of thermal reactions involving transient
 trans-[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         'C42 H40 O2 P2 Ru S4'
_chemical_formula_sum            'C42 H40 O2 P2 Ru S4'
_chemical_formula_weight         867.99
_chemical_name_systematic
; 
cis-Bis(O-ethyldithiocarbonato)bis(triphenylphosphine)ruthenium(II)
;
_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   direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.346(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.8702(17)
_cell_length_b                   36.585(4)
_cell_length_c                   20.1217(15)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      13.5
_cell_volume                     8567.5(17)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan ver. 1.11'
_computing_molecular_graphics    ORTEP
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_sigmaI/netI    0.1864
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20598
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        2.53
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.484
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         19672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.2183
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1032P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.2100
_reflns_number_gt                7661
_reflns_number_total             19672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic051487lsi20050831_045006.cif
_cod_data_source_block           cisRu
_cod_database_code               4340182