A Readily Available Chiral Ag-Based N-Heterocyclic Carbene Complex for Use in Efficient and Highly Enantioselective Ru-Catalyzed Olefin Metathesis and Cu-Catalyzed Allylic Alkylation Reactions
Joshua J. Van Veldhuizen; John E. Campbell; Russell E. Giudici; Amir H. Hoveyda; Journal of the American Chemical Society 127 (2005) 6877–6882; doi:10.1021/ja050179j

data_4111685
_publ_section_title
;
 A Readily Available Chiral Ag-Based N-Heterocyclic Carbene Complex for
 Use in Efficient and Highly Enantioselective Ru-Catalyzed Olefin
 Metathesis and Cu-Catalyzed Allylic Alkylation Reactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6877
_journal_page_last               6882
_journal_paper_doi               10.1021/ja050179j
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C72 H62 Cl2 Cu2 N4 O3.75'
_chemical_formula_weight         1241.24
_chemical_name_systematic
;
  ?
;
_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                 105.5750(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1345(7)
_cell_length_b                   20.4994(9)
_cell_length_c                   20.6618(9)
_cell_measurement_temperature    193(2)
_cell_volume                     6990.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0550
_diffrn_reflns_av_sigmaI/netI    0.1126
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52865
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.731
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             2576
_refine_diff_density_max         1.715
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1442
_refine_ls_number_reflns         25692
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1356P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2300
_refine_ls_wR_factor_ref         0.2466
_reflns_number_gt                14275
_reflns_number_total             25692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja050179jrom20050126_071356.cif
_cod_data_source_block           ah01t
_cod_database_code               4111685