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_4079407
_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_absolute_configuration syn
_chemical_formula_moiety         'C60 H61 Cl2 N2 P Ru'
_chemical_formula_sum            'C60 H61 Cl2 N2 P Ru'
_chemical_formula_weight         1013.11
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.841(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.4832(19)
_cell_length_b                   19.696(3)
_cell_length_c                   20.977(4)
_cell_measurement_reflns_used    8206
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.08
_cell_volume                     5120.9(15)
_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    SIR97
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 29.257
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0717
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51411
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.620
_refine_diff_density_min         -1.000
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  8109 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.42(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         17754
_refine_ls_number_restraints     193
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0559P)^2^+8.8860P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                11155
_reflns_number_total             17754
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om300719t_si_004.cif
_cod_data_source_block           3
_cod_original_cell_volume        5121.0(13)
_cod_database_code               4079407