Remarkable Effect of Halogens on Catalytic Activities of Thiolato-Bridged Diruthenium Complexes in Propargylic Substitution Reactions
Tanabe, Yoshiaki; Kanao, Keiichiro; Miyake, Yoshihiro; Nishibayashi, Yoshiaki; Organometallics 28 (2009) 1138–; doi:10.1021/om8011079

data_4068800
_publ_section_title
;
 Remarkable Effect of Halogens on Catalytic Activities of Thiolato-Bridged
 Diruthenium Complexes in Propargylic Substitution Reactions
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              1138
_journal_paper_doi               10.1021/om8011079
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C27 H46 Br2 Cl2 Ru2 S2 '
_chemical_formula_sum            'C27 H46 Br2 Cl2 Ru2 S2'
_chemical_formula_weight         867.63
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 77.749(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.3998(8)
_cell_length_b                   30.766(2)
_cell_length_c                   10.4445(12)
_cell_measurement_reflns_used    21017
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.3
_cell_volume                     3265.7(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.198
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27495
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.687
_exptl_absorpt_correction_T_max  0.478
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       thick_plate
_exptl_crystal_F_000             1728.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.89
_refine_diff_density_min         -1.71
_refine_ls_extinction_coef       6(2)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     363
_refine_ls_number_reflns         7430
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.5100\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1472
_reflns_number_gt                4849
_reflns_number_total             7436
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om8011079_si_001.cif
_cod_data_source_block           '_2b.CH2Cl2'
_cod_original_cell_volume        3265.8(5)
_cod_original_formula_sum        'C27 H46 Br2 Cl2 Ru2 S2 '
_cod_database_code               4068800