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_4106214
_publ_section_title
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 Chelated Ruthenium Catalysts for Z-Selective Olefin Metathesis
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_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         'C32 H42 Cl2 N2 O Ru, C H2 Cl2'
_chemical_formula_sum            'C33 H44 Cl4 N2 O Ru'
_chemical_formula_weight         727.57
_chemical_name_systematic
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 ?

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_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 100.885(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.8871(7)
_cell_length_b                   8.2831(4)
_cell_length_c                   24.9853(11)
_cell_measurement_reflns_used    9823
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.21
_cell_measurement_theta_min      2.60
_cell_volume                     3228.8(3)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 15 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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            130438
_diffrn_reflns_theta_full        42.08
_diffrn_reflns_theta_max         42.08
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.8836
_exptl_absorpt_correction_T_min  0.8423
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       Blade
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.024
_refine_diff_density_min         -2.177
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.522
_refine_ls_hydrogen_treatment    Unrestrained
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     546
_refine_ls_number_reflns         22244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.522
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.007
_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          0.0498
_refine_ls_wR_factor_ref         0.0508
_reflns_number_gt                17681
_reflns_number_total             22244
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja202818v_si_003.cif
_cod_data_source_block           kje02
_cod_depositor_comments
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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 
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_cod_database_code               4106214