Synthesis and Structure of N-Heterocyclic Carbene Complexes with Tethered Olefinic Groups: Application of the Ruthenium Catalyst in Olefin Metathesis
Weigl, Kerstin; Köhler, Katrin; Dechert, Sebastian; Meyer, Franc; Organometallics 24 (2005) 4049–; doi:10.1021/om0503242

data_4075946
_publ_section_title
;
 Synthesis and Structure of N-Heterocyclic Carbene Complexes with Tethered
 Olefinic Groups:&#x00A0; Application of the Ruthenium Catalyst in Olefin
 Metathesis
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4049
_journal_paper_doi               10.1021/om0503242
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C35 H42 Cl2 N2 O Ru'
_chemical_formula_sum            'C35 H42 Cl2 N2 O Ru'
_chemical_formula_weight         678.68
_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                89.870(6)
_cell_angle_beta                 79.381(6)
_cell_angle_gamma                74.296(6)
_cell_formula_units_Z            2
_cell_length_a                   9.1068(7)
_cell_length_b                   11.6390(9)
_cell_length_c                   15.9346(12)
_cell_measurement_reflns_used    16290
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      24.81
_cell_measurement_theta_min      1.82
_cell_volume                     1596.1(2)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16290
_diffrn_reflns_theta_full        24.81
_diffrn_reflns_theta_max         24.81
_diffrn_reflns_theta_min         1.82
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_correction_T_min  0.7515
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shape'
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.060
_refine_diff_density_min         -0.389
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+1.2852P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1103
_reflns_number_gt                4627
_reflns_number_total             5470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0503242si20050422_114940.cif
_cod_data_source_block           8
_cod_database_code               4075946