Pyridine as trigger for chloride isomerisation in chelated ruthenium benzyliden complexes: implications for olefin metathesis;
Michaela Zirngast; Eva Pump; Anita Leitgeb; Jorg H. Albering; Christian Slugovc; Chem.Commun. 47 (2011) 2261–; doi:10.1039/c0cc04897f

data_7106008
_publ_section_title
;
 Pyridine as trigger for chloride isomerisation in chelated ruthenium
 benzyliden complexes: implications for olefin metathesis;
;
_journal_name_full               Chem.Commun.
_journal_page_first              2261
_journal_paper_doi               10.1039/c0cc04897f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C38 H45 Cl N3 O3 Ru, C H Cl3, Cl'
_chemical_formula_sum            'C39 H46 Cl5 N3 O3 Ru'
_chemical_formula_weight         883.11
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.094(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.095(5)
_cell_length_b                   31.435(18)
_cell_length_c                   16.548(10)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      26.6572
_cell_measurement_theta_min      2.4537
_cell_volume                     4132(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            83686
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.080
_refine_diff_density_min         -2.154
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         8047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0246P)^2^+12.2344P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                6942
_reflns_number_total             8047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04897F.TXT
_cod_data_source_block           ja2010_130_0m
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7106008