Chiral Induction at Octahedral Ru(II) via the Disassembly of Diruthenium(II,III) Tetracarboxylates Using a Variety of Chiral Diphosphine Ligands
Brandon R. Groves; D. Ian Arbuckle; Ernest Essoun; Travis L. Lundrigan; Ruiyao Wang; Manuel A.S. Aquino; Inorganic Chemistry 52 (2013) 11563–11572; doi:10.1021/ic401908t

data_4336351
_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 at Octahedral Ru(II) via the Disassembly of
 Diruthenium(II,III) Tetracarboxylates Using a Variety of Chiral
 Diphosphine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11563
_journal_page_last               11572
_journal_paper_doi               10.1021/ic401908t
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C56 H55 F6 O2 P5 Ru'
_chemical_formula_weight         1129.92
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.0880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.3239(2)
_cell_length_b                   19.5588(4)
_cell_length_c                   12.8717(4)
_cell_measurement_reflns_used    4839
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      24.10
_cell_measurement_theta_min      2.26
_cell_volume                     2560.40(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            14248
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.9591
_exptl_absorpt_correction_T_min  0.9020
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_description       block
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         8708
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+1.0211P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                7275
_reflns_number_total             8708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401908t_si_007.cif
_cod_data_source_block           ma20a
_cod_database_code               4336351