Effects of NHC-Backbone Substitution on Efficiency in Ruthenium-Based Olefin Metathesis
Kevin M. Kuhn; Jean-Baptiste Bourg; Cheol K. Chung; Scott C. Virgil; Robert H. Grubbs; Journal of the American Chemical Society 131 (2009) 5313–5320; doi:10.1021/ja900067c

data_4104173
_publ_contact_author_address
;California Institute of Technology
1200 E. California Blvd.
Pasadena, CA 91125 (USA)
;
_publ_contact_author_email       rhg@caltech.edu
_publ_contact_author_fax         1(626)5649297
_publ_contact_author_name        'Robert H. Grubbs'
_publ_contact_author_phone       1(626)3956003
_publ_section_title
;
 Effects of NHC-Backbone Substitution on Efficiency in Ruthenium-Based
 Olefin Metathesis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5313
_journal_page_last               5320
_journal_paper_doi               10.1021/ja900067c
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C34 H44 N2 O Cl2 Ru, 0.5(C5 H12)'
_chemical_formula_sum            'C36.5 H49.5 Cl2 N2 O Ru'
_chemical_formula_weight         704.25
_chemical_name_systematic
; 
 ? 
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.737(3)
_cell_angle_beta                 92.627(4)
_cell_angle_gamma                92.065(4)
_cell_formula_units_Z            2
_cell_length_a                   11.5182(8)
_cell_length_b                   12.3831(8)
_cell_length_c                   12.4144(8)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.72
_cell_measurement_theta_min      2.37
_cell_volume                     1741.6(2)
_computing_cell_refinement       'Bruker SAINT-Plus v7.34A'
_computing_data_collection       'Bruker APEX22 v2.1-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.34A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF v6.12'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w and \f scans; 6 settings'
_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  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29761
_diffrn_reflns_theta_full        31.98
_diffrn_reflns_theta_max         31.98
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.8999
_exptl_absorpt_correction_T_min  0.8040
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             737
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.125;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.665
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     428
_refine_ls_number_reflns         10056
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      2.665
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0928
_reflns_number_gt                7915
_reflns_number_total             10056
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900067c_si_002_1.cif
_cod_data_source_block           ckc03
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C36.50 H49.50 Cl2 N2 O Ru'
_cod_database_code               4104173