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_4340181
_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 1+, F6 P 1-'
_chemical_formula_sum            'C42 H40 F6 O2 P3 Ru S4'
_chemical_formula_weight         1012.96
_chemical_name_systematic
; 
trans-Bis(O-ethyldithiocarbonato)bis(triphenylphosphine)ruthenium(III)
Hexafluorophosphate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.622(4)
_cell_length_b                   21.445(6)
_cell_length_c                   11.089(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      11.0
_cell_volume                     4428(3)
_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-2\q
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.1952
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5773
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.64
_diffrn_standards_decay_%        0.15
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   Coppens_numerical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.41(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         5646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1964
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                2470
_reflns_number_total             5646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic051487lsi20050831_045059.cif
_cod_data_source_block           trRugreen
_cod_original_cell_volume        4428(2)
_cod_database_code               4340181