Steric and Electronic Effects of Carbene Substitution in Grubbs First-Generation Catalysts
Lane, David R.; Beavers, Christine M.; Olmstead, Marilyn M.; Schore, Neil E.; Organometallics 28 (2009) 6789–; doi:10.1021/om900762n

data_4070378
_publ_section_title
;
 Steric and Electronic Effects of Carbene Substitution in Grubbs
 First-Generation Catalysts
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6789
_journal_paper_doi               10.1021/om900762n
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C44 H74 Cl2 O P2 Ru, C6 H6 '
_chemical_formula_sum            'C50 H80 Cl2 O P2 Ru'
_chemical_formula_weight         931.05
_chemical_name_systematic
; 
bis(tricyclohexylphosphino)dichloro[(4-methoxyphenyl)methylidene]ruthenium(II) 
benzene solvate     
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patt
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.7220(10)
_cell_angle_beta                 80.8030(10)
_cell_angle_gamma                69.4030(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8000(5)
_cell_length_b                   12.5772(7)
_cell_length_c                   21.3245(12)
_cell_measurement_reflns_used    6749
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      3.25
_cell_volume                     2356.3(2)
_computing_cell_refinement       'SAINT 7.16 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       \w
_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  0.0291
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            33887
_diffrn_reflns_theta_full        29.13
_diffrn_reflns_theta_max         29.13
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.9216
_exptl_absorpt_correction_T_min  0.7925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/4 (Bruker-AXS, 2007)'
_exptl_crystal_colour            purple-red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         12633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0301P)^2^+0.9085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                11118
_reflns_number_total             12633
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om900762n_si_001.cif
_cod_data_source_block           cb101
_cod_database_code               4070378