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_4327048
_publ_contact_author_address
;
Department of Chemistry
St. Francis Xavier University
P.O. Box 5000
Antigonish, Nova Scotia
B2G 2W5, Canada
;
_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 ad
_chemical_formula_moiety         'C58 H59 O2 P4 Ru, F6 P'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-07-19
_audit_creation_method           'by teXsan for Windows v1.06'
_cell_angle_alpha                90
_cell_angle_beta                 121.69(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.865(8)
_cell_length_b                   19.038(8)
_cell_length_c                   12.292(7)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      19.7
_cell_measurement_theta_min      19.1
_cell_volume                     2761(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
;
teXsan for Windows version 1.06 (MSC, 1997-1999)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.01490
_diffrn_orient_matrix_UB_12      -0.04970
_diffrn_orient_matrix_UB_13      0.03094
_diffrn_orient_matrix_UB_21      0.07946
_diffrn_orient_matrix_UB_22      0.01288
_diffrn_orient_matrix_UB_23      0.06720
_diffrn_orient_matrix_UB_31      -0.02548
_diffrn_orient_matrix_UB_32      0.01110
_diffrn_orient_matrix_UB_33      0.06056
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4334
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        30.07
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        -4.31
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.9572
_exptl_absorpt_correction_T_min  0.8510
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North,Phillips & Matthews, (1968)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       needle
_exptl_crystal_F_000             1192.00
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
Flack H D (1983), Acta Cryst. A39, 876-881
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         4180
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                2774
_reflns_number_total             4180
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ic202013m_si_002.cif
_cod_data_source_block           '_aquino60'
_cod_original_sg_symbol_Hall     'C 2y '
_cod_original_sg_symbol_H-M      'C 2 '
_cod_original_formula_sum        'C58 H59 F6 O2 P5 Ru '
_cod_database_code               4327048