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_4066018
_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_formula_moiety         'C45.50 H49 P3 Ru '
_chemical_formula_sum            'C45.5 H49 P3 Ru'
_chemical_formula_weight         789.88
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   17.822(12)
_cell_length_b                   17.854(13)
_cell_length_c                   25.904(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     8242(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9448
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.900
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3288.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.15
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     444
_refine_ls_number_reflns         9448
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1041P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2060
_reflns_number_gt                4395
_reflns_number_total             9448
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om100249s_si_002.cif
_cod_data_source_block           '_complex4a'
_cod_original_formula_sum        'C45.50 H49 P3 Ru '
_cod_database_code               4066018