Novel Propargylic Substitution Reactions Catalyzed by Thiolate-Bridged Diruthenium Complexes via Allenylidene Intermediates
Yoshiaki Nishibayashi; Issei Wakiji; Masanobu Hidai; Journal of the American Chemical Society 122 (2000) 11019–11020; doi:10.1021/ja0021161

data_4116230
_publ_section_title
;
 Novel Propargylic Substitution Reactions Catalyzed by Thiolate-Bridged
 Diruthenium Complexes via Allenylidene Intermediates
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11019
_journal_page_last               11020
_journal_paper_doi               10.1021/ja0021161
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C43 H62 B Cl F4 O2 Ru2 S2'
_chemical_formula_weight         999.48
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      20
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_audit_creation_date             'Tue Mar 21 11:36:40 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.532(6)
_cell_length_b                   24.712(8)
_cell_length_c                   38.47(1)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      11.1
_cell_volume                     9062(7)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.00250
_diffrn_orient_matrix_UB_12      -0.02673
_diffrn_orient_matrix_UB_13      0.01951
_diffrn_orient_matrix_UB_21      -0.00048
_diffrn_orient_matrix_UB_22      0.03037
_diffrn_orient_matrix_UB_23      0.01717
_diffrn_orient_matrix_UB_31      -0.10488
_diffrn_orient_matrix_UB_32      -0.00078
_diffrn_orient_matrix_UB_33      0.00037
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.148
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5708
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        -0.98
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4112.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.50
_refine_ls_abs_structure_Flack   0.8(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.428
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     429
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          5.6450
_refine_ls_shift/su_mean         0.3820
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                2560
_reflns_number_total             5708
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja0021161.cif
_cod_data_source_block           '[Cp*RuCl(SMe)2Cp*Ru(CCCTol'
_cod_original_sg_symbol_H-M      'C 2 2 21 '
_cod_original_formula_sum        'C43 H62 B Cl F4 O2 S2 Ru2 '
_cod_database_code               4116230