Decomposition of Ruthenium Olefin Metathesis Catalysts
Soon Hyeok Hong; Anna G. Wenzel; Tina T. Salguero; Michael W. Day; Robert H. Grubbs; Journal of the American Chemical Society 129 (2007) 7961–7968; doi:10.1021/ja0713577

data_4109567
_publ_section_title
;
 Decomposition of Ruthenium Olefin Metathesis Catalysts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7961
_journal_page_last               7968
_journal_paper_doi               10.1021/ja0713577
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C46 H58 Cl2 N4 Ru2'
_chemical_formula_sum            'C46 H58 Cl2 N4 Ru2'
_chemical_formula_weight         940.00
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.828(2)
_cell_angle_beta                 98.018(2)
_cell_angle_gamma                116.4470(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8735(6)
_cell_length_b                   10.7053(7)
_cell_length_c                   11.8315(7)
_cell_measurement_reflns_used    8556
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.51
_cell_measurement_theta_min      2.21
_cell_volume                     1063.77(12)
_computing_cell_refinement       'Bruker SAINT v6.45A'
_computing_data_collection       'Bruker SMART v5.630'
_computing_data_reduction        'Bruker SAINT v6.45A'
_computing_molecular_graphics    'Bruker XP v5.1'
_computing_publication_material  'Bruker XCIF v6.12'
_computing_structure_refinement  'Bruker XL v6.12'
_computing_structure_solution    'Bruker XS v6.12'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.841
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 6 \f 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  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0889
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19483
_diffrn_reflns_theta_full        34.93
_diffrn_reflns_theta_max         34.93
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.9415
_exptl_absorpt_correction_T_min  0.8380
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Dichroic - Red/brown'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_meas      0
_exptl_crystal_description       Plate
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.257
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    Unrestrained
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     360
_refine_ls_number_reflns         7835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_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          0.0667
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                5514
_reflns_number_total             7835
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0713577si20070226_014637.cif
_cod_data_source_block           compound21
_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_original_cell_volume        1063.77(11)
_cod_database_code               4109567