Decomposition Pathways of Z-Selective Ruthenium Metathesis Catalysts
Myles B. Herbert; Yu Lan; Benjamin K. Keitz; Peng Liu; Koji Endo; Michael W. Day; K. N. Houk; Robert H. Grubbs; Journal of the American Chemical Society 134 (2012) 7861–7866; doi:10.1021/ja301108m

data_4117911
_publ_section_title
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 Decomposition Pathways of Z-Selective Ruthenium Metathesis Catalysts
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7861
_journal_page_last               7866
_journal_paper_doi               10.1021/ja301108m
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety
'C76 H89 N4 O6 Ru2, 1.5(C6 H6 O2), 2.5(C6 H6)'
_chemical_formula_sum            'C100 H113 N4 O9 Ru2'
_chemical_formula_weight         1717.08
_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                85.265(5)
_cell_angle_beta                 84.042(5)
_cell_angle_gamma                71.743(4)
_cell_formula_units_Z            2
_cell_length_a                   11.6013(8)
_cell_length_b                   13.9439(10)
_cell_length_c                   27.054(2)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.23
_cell_volume                     4127.9(5)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker KAPPA APEX II'
_diffrn_measurement_method       '\w scans; 2 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  0.1403
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            187612
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.430
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.8503
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1802
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.978
_refine_diff_density_min         -4.702
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.999
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     1049
_refine_ls_number_reflns         20621
_refine_ls_number_restraints     690
_refine_ls_restrained_S_all      3.014
_refine_ls_R_factor_all          0.1553
_refine_ls_R_factor_gt           0.1156
_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          0.1515
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                14450
_reflns_number_total             20621
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja301108m_si_002.cif
_cod_data_source_block           bkk12
_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               4117911