Effect of Ligand Bulk in Ruthenium-Catalyzed Olefin Metathesis: IPr* vs IPr
Manzini, Simone; Urbina Blanco, César A.; Slawin, Alexandra M. Z.; Nolan, Steven P.; Organometallics 31 (2012) 6514–; doi:10.1021/om300719t

data_4079406
_publ_section_title
;
 Effect of Ligand Bulk in Ruthenium-Catalyzed Olefin Metathesis: IPr* vs
 IPr
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              6514
_journal_paper_doi               10.1021/om300719t
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C89 H71 Cl2 N3 Ru'
_chemical_formula_sum            'C89 H71 Cl2 N3 Ru'
_chemical_formula_weight         1354.54
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            18
_cell_length_a                   44.082(5)
_cell_length_b                   44.082(5)
_cell_length_c                   22.826(3)
_cell_measurement_reflns_used    31813
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.60
_cell_volume                     38413(8)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_collection
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            114709
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.054
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             12672.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.229
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     856
_refine_ls_number_reflns         15060
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.1234
_refine_ls_shift/su_max          0.121
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1988P)^2^+236.4776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3644
_reflns_number_gt                14033
_reflns_number_total             15060
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om300719t_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        38414(7)
_cod_original_sg_symbol_H-M      'R -3:H'
_cod_database_code               4079406