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_4104174
_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         'C31 H38 Cl2 N2 O Ru'
_chemical_formula_sum            'C31 H38 Cl2 N2 O Ru'
_chemical_formula_weight         626.60
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                85.3300(10)
_cell_angle_beta                 77.2650(10)
_cell_angle_gamma                72.2060(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1757(3)
_cell_length_b                   10.6130(4)
_cell_length_c                   16.2638(6)
_cell_measurement_reflns_used    17086
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.27
_cell_measurement_theta_min      2.37
_cell_volume                     1470.76(9)
_computing_cell_refinement       'Bruker SAINT v6.45A'
_computing_data_collection       'Bruker SMART v5.630'
_computing_data_reduction        'Bruker SAINT v6.45A'
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_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.794
_diffrn_measured_fraction_theta_max 0.794
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 8 \f settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45559
_diffrn_reflns_theta_full        41.86
_diffrn_reflns_theta_max         41.86
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_correction_T_min  0.7975
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_exptl_crystal_colour            'Dichroic - light green / dark blue'
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blade
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_exptl_crystal_size_max          0.32
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     342
_refine_ls_number_reflns         16192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0444
_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          0.0893
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                11711
_reflns_number_total             16192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900067c_si_002_2.cif
_cod_data_source_block           ckc02
_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_database_code               4104174