Cooperative Bimetallic Asymmetric Catalysis: Comparison of a Planar Chiral Ruthenocene Bis-Palladacycle to the Corresponding Ferrocene
Hellmuth, Tina; Rieckhoff, Stefan; Weiss, Marcel; Dorst, Konstantin; Frey, Wolfgang; Peters, René; ACS Catalysis 4 (2014) 1850–; doi:10.1021/cs500393x

data_4510814
_publ_section_title
;
 Cooperative Bimetallic Asymmetric Catalysis: Comparison of a Planar
 Chiral Ruthenocene Bis-Palladacycle to the Corresponding Ferrocene
;
_journal_issue                   6
_journal_name_full               'ACS Catalysis'
_journal_page_first              1850
_journal_paper_doi               10.1021/cs500393x
_journal_volume                  4
_journal_year                    2014
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C64 H54 Cl2 N4 O4 Pd2 Ru2 S2, C H2 Cl2'
_chemical_formula_sum            'C65 H56 Cl4 N4 O4 Pd2 Ru2 S2'
_chemical_formula_weight         1578.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5116(5)
_cell_length_b                   13.6607(6)
_cell_length_c                   39.4718(17)
_cell_measurement_reflns_used    10158
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.66
_cell_measurement_theta_min      3.42
_cell_volume                     6207.2(5)
_computing_cell_refinement       'Bruker APEXII Software Suite, 2008'
_computing_data_collection       'Bruker APEXII Software Suite, 2008'
_computing_data_reduction        'Bruker APEXII Software Suite, 2008'
_computing_molecular_graphics    'SHELXTL-plus, XP (Sheldrick, 1991)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Kappa APEXII Duo'
_diffrn_measurement_method       'Omega + Phi Scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         I\mS
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            57049
_diffrn_reflns_theta_full        65.66
_diffrn_reflns_theta_max         65.66
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.090
_exptl_absorpt_correction_T_max  0.7232
_exptl_absorpt_correction_T_min  0.5985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3144
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.337
_refine_diff_density_min         -1.342
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     750
_refine_ls_number_reflns         10517
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0434P)^2^+12.4800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                10158
_reflns_number_total             10517
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs500393x_si_002.cif
_cod_data_source_block           s2039lc
_cod_depositor_comments
'Adding full bibliography for 4510813--4510814.cif.'
_cod_database_code               4510814