Intramolecular Edge-to-Face Aromatic π−π Interaction in Optically Active Ruthenium−Allenylidene Complexes for Enantioselective Propargylic Substitution Reactions
Kanao, Keiichiro; Tanabe, Yoshiaki; Miyake, Yoshihiro; Nishibayashi, Yoshiaki; Organometallics 29 (2010) 2381–; doi:10.1021/om100227n

data_4065965
_publ_section_title
;
 Intramolecular Edge-to-Face Aromatic \p&#x2212;\p Interaction in
 Optically Active Ruthenium&#x2212;Allenylidene Complexes for
 Enantioselective Propargylic Substitution Reactions
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2381
_journal_paper_doi               10.1021/om100227n
_journal_volume                  29
_journal_year                    2010
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C73 H78 B Cl5 F4 Ru2 S2 '
_chemical_formula_sum            'C73 H78 B Cl5 F4 Ru2 S2'
_chemical_formula_weight         1485.75
_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                   11.9514(2)
_cell_length_b                   20.5456(4)
_cell_length_c                   27.5729(6)
_cell_measurement_reflns_used    51891
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     6770.5(2)
_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_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            61761
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3048.00
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.75
_refine_diff_density_min         -1.39
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  6976 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     863
_refine_ls_number_reflns         15433
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.0028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.9550\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                12192
_reflns_number_total             15433
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om100227n_si_001.cif
_cod_data_source_block           '_[Cp*RuCl(SR*)2RuCp*(C=C=CHPh)]BF4.2CH2Cl2'
_cod_original_formula_sum        'C73 H78 B Cl5 F4 Ru2 S2 '
_cod_database_code               4065965