A New, Highly Active Bimetallic Grubbs‒Hoveyda‒Blechert Precatalyst for Alkene Metathesis
Vinokurov, Nikolai; Garabatos-Perera, José Ramon; Zhao-Karger, Zhirong; Wiebcke, Michael; Butenschön, Holger; Organometallics 27 (2008) 1878–; doi:10.1021/om701242t

data_4071082
_publ_section_title
;
 A New, Highly Active Bimetallic Grubbs--Hoveyda--Blechert Precatalyst for
 Alkene Metathesis
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1878
_journal_paper_doi               10.1021/om701242t
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C34 H27 Cl2 Cr N2 O4 Ru'
_chemical_formula_weight         751.54
_chemical_name_systematic
;
{[1,3-bis(2,4,6-trimethylphenyl)-2-imidazolinylidene]dichloro-
{[(2-isopropoxyphenyl)methylene]tricarbonylchromium}}ruthenium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.64(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.996(4)
_cell_length_b                   23.873(8)
_cell_length_c                   15.218(6)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.05
_cell_volume                     3580(2)
_computing_cell_refinement       'stoe IPDS software'
_computing_data_collection       'stoe IPDS software'
_computing_data_reduction        'stoe IPDS software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'stoe IPDS'
_diffrn_measurement_method       psi-scan
_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  0.076
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51080
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.699
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         6712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.699
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0723
_reflns_number_gt                2594
_reflns_number_total             6712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701242t-file002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C34 H27 Cl2 Cr1 N2 O4 Ru1'
_cod_database_code               4071082