Improved Ruthenium Catalysts for Z-Selective Olefin Metathesis
Benjamin K. Keitz; Koji Endo; Paresma R. Patel; Myles B. Herbert; Robert H. Grubbs; Journal of the American Chemical Society 134 (2012) 693–699; doi:10.1021/ja210225e

data_4117255
_publ_section_title
;
 Improved Ruthenium Catalysts for Z-Selective Olefin Metathesis
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              693
_journal_page_last               699
_journal_paper_doi               10.1021/ja210225e
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C32 H41 N3 O4 Ru'
_chemical_formula_sum            'C32 H41 N3 O4 Ru'
_chemical_formula_weight         632.75
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.982(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.3252(5)
_cell_length_b                   24.9121(13)
_cell_length_c                   11.3554(6)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.83
_cell_measurement_theta_min      2.75
_cell_volume                     2919.1(3)
_computing_cell_refinement       'Bruker SAINT-Plus v7.68A'
_computing_data_collection       'Bruker APEX2 v2009.7-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.68A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 17 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  0.0612
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            183458
_diffrn_reflns_theta_full        43.71
_diffrn_reflns_theta_max         43.71
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.579
_exptl_absorpt_correction_T_max  0.9444
_exptl_absorpt_correction_T_min  0.8144
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Indigo
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.075
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.778
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     366
_refine_ls_number_reflns         22397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.778
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.003
_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          0.0583
_refine_ls_wR_factor_ref         0.0595
_reflns_number_gt                17097
_reflns_number_total             22397
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja210225e_si_002.cif
_cod_data_source_block           bkk18
_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_database_code               4117255