Chelated Ruthenium Catalysts for Z-Selective Olefin Metathesis
Koji Endo; Robert H. Grubbs; Journal of the American Chemical Society 133 (2011) 8525–8527; doi:10.1021/ja202818v

data_4106215
_publ_section_title
;
 Chelated Ruthenium Catalysts for Z-Selective Olefin Metathesis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8525
_journal_page_last               8527
_journal_paper_doi               10.1021/ja202818v
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C36 H46 N2 O3 Ru'
_chemical_formula_sum            'C36 H46 N2 O3 Ru'
_chemical_formula_weight         655.82
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.8996(9)
_cell_length_b                   15.3120(7)
_cell_length_c                   24.1534(12)
_cell_measurement_reflns_used    9528
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      40.23
_cell_measurement_theta_min      2.43
_cell_volume                     6619.9(6)
_computing_cell_refinement       'Bruker SAINT-Plus v7.66A'
_computing_data_collection       'Bruker APEX2 v2009.7-0'
_computing_data_reduction        'Bruker SAINT-Plus v7.66A'
_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; 10 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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            194970
_diffrn_reflns_theta_full        40.33
_diffrn_reflns_theta_max         40.33
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.510
_exptl_absorpt_correction_T_max  0.9005
_exptl_absorpt_correction_T_min  0.8746
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       Block
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.999
_refine_diff_density_min         -1.744
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.041
_refine_ls_hydrogen_treatment    Unrestrained
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     563
_refine_ls_number_reflns         20882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.041
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.005
_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          0.0483
_refine_ls_wR_factor_ref         0.0493
_reflns_number_gt                15413
_reflns_number_total             20882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja202818v_si_004.cif
_cod_data_source_block           kje25
_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 'Difference Fourier map' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4106215