Carbon−Hydrogen Bond Cleavage Reaction in 5-Coordinate Bis(2,6-dimethylbenzenethiolato)ruthenium(II) Complexes
Hirano, Masafumi; Togashi, Sayaka; Ito, Muneaki; Sakaguchi, Yuko; Komine, Nobuyuki; Komiya, Sanshiro; Organometallics 29 (2010) 3146–; doi:10.1021/om100249s

data_4066017
_publ_section_title
;
 Carbon&#x2212;Hydrogen Bond Cleavage Reaction in 5-Coordinate
 Bis(2,6-dimethylbenzenethiolato)ruthenium(II) Complexes
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3146
_journal_paper_doi               10.1021/om100249s
_journal_volume                  29
_journal_year                    2010
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C25 H45 P3 Ru S2 '
_chemical_formula_sum            'C25 H45 P3 Ru S2'
_chemical_formula_weight         603.74
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.183(3)
_cell_length_b                   18.546(2)
_cell_length_c                   10.144(4)
_cell_measurement_temperature    200.0
_cell_measurement_theta_min      90.0
_cell_volume                     3044.5(14)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5669
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        -0.07
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'deep red'
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1264.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.96
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  476 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.75(10)
_refine_ls_extinction_coef       -31(10)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.713
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3234
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.0033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                3228
_reflns_number_total             4387
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om100249s_si_002.cif
_cod_data_source_block           '_complex2d'
_cod_original_cell_volume        3044.7(13)
_cod_original_formula_sum        'C25 H45 P3 Ru S2 '
_cod_database_code               4066017