Synthesis and characterization of new ruthenium N-heterocyclic carbene Hoveyda II-type complexes. Study of reactivity in ring closing metathesis reactions.
Merino, Estíbaliz; Poli, Evelyne; Díaz, Urbano; Brunel, Daniel; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10913–10918; doi:10.1039/c2dt31540h

data_7020101
_publ_section_title
;
 Synthesis and characterization of new ruthenium N-heterocyclic carbene
 Hoveyda II-type complexes. Study of reactivity in ring closing metathesis
 reactions.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10913
_journal_page_last               10918
_journal_paper_doi               10.1039/c2dt31540h
_journal_volume                  41
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C41 H40 Cl2 N2 O Ru, 0.59(C2 H5 O), 0.41(C H2 Cl2)'
_chemical_formula_sum            'C42.59 H43.77 Cl2.82 N2 O1.59 Ru'
_chemical_formula_weight         810.06
_chemical_name_common            EM247
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             2011-03-27T21:28:15-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.433(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7100(5)
_cell_length_b                   10.3621(3)
_cell_length_c                   18.7711(4)
_cell_measurement_reflns_used    7997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.27
_cell_measurement_theta_min      2.34
_cell_measurement_wavelength     0.71073
_cell_volume                     3843.23(17)
_computing_cell_refinement       'APEX2 v2011.2-3 (Bruker AXS, 2011)'
_computing_data_collection       'APEX2 v2011.2-3 (Bruker AXS, 2011)'
_computing_data_reduction        'APEX2 v2011.2-3 (Bruker AXS, 2011)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker X8 kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            76624
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.7846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER AXS - SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1672.8
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         11645
_refine_ls_number_restraints     375
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0248P)^2^+3.1946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                10381
_reflns_number_total             11645
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31540h.txt
_cod_data_source_block           cc01emm1n
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7020101