Chiral Induction via the Disassembly of Diruthenium(II,III) Tetraacetate by Chiral Diphosphines
Ramesh Vadavi; Eamonn D. Conrad; D. Ian Arbuckle; T. Stanley Cameron; Ernest Essoun; Manuel A.S. Aquino; Inorganic Chemistry 50 (2011) 11862–11864; doi:10.1021/ic202013m

data_4327049
_publ_contact_author_email       maquino@stfx.ca
_publ_contact_author_fax         +902-867-2414
_publ_contact_author_name        'Manuel A.S. Aquino'
_publ_contact_author_phone       +902-867-5336
_publ_section_title
;
 Chiral Induction via the Disassembly of Diruthenium(II,III) Tetraacetate
 by Chiral Diphosphines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11862
_journal_page_last               11864
_journal_paper_doi               10.1021/ic202013m
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C58 H59 F6 O2 P5 Ru '
_chemical_formula_sum            'C58 H59 F6 O2 P5 Ru'
_chemical_formula_weight         1158.03
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_creation_date             2007-06-23
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 121.6105(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   13.7603(6)
_cell_length_b                   18.9087(7)
_cell_length_c                   12.2024(6)
_cell_measurement_reflns_used    19860
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      72.4
_cell_measurement_theta_min      4.2
_cell_volume                     2703.9(2)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      123.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            61598
_diffrn_reflns_theta_full        45.00
_diffrn_reflns_theta_max         72.44
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       needle
_exptl_crystal_F_000             1198.00
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.17
_refine_diff_density_min         -1.82
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  6931 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.004(5)
_refine_ls_extinction_coef       89(9)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     389
_refine_ls_number_reflns         17862
_refine_ls_R_factor_gt           0.0207
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    5.8552    -0.9794    4.0466
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0237
_reflns_number_gt                17862
_reflns_number_total             18035
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic202013m_si_003.cif
_cod_data_source_block           '__Aqu76'
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C58 H59 F6 O2 P5 Ru '
_cod_database_code               4327049