Half-Sandwich Ruthenium(II) Picolyl-NHC Complexes: Synthesis, Characterization, and Catalytic Activity in Transfer Hydrogenation Reactions
Fernández, Francys E.; Puerta, M. Carmen; Valerga, Pedro; Organometallics 30 (2011) 5793–; doi:10.1021/om200665f

data_4065265
_publ_section_title
;
 Half-Sandwich Ruthenium(II) Picolyl-NHC Complexes: Synthesis,
 Characterization, and Catalytic Activity in Transfer Hydrogenation
 Reactions
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5793
_journal_paper_doi               10.1021/om200665f
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C32 H12 B F24, C22 H29 N4 Ru'
_chemical_formula_sum            'C54 H41 B F24 N4 Ru'
_chemical_formula_weight         1313.79
_chemical_name_systematic
;
Acetonitrile-
{3-(methyl)-1-(pyrid-2-ylmethyl)-2,3-dihydro-imidazole-2-ylidene-\k^2^ C,N}
(pentahapto-pentamethyl-cyclopentadienyl)-ruthenium (II) 
tetrakis{3,5-bis(trifluoromethyl)phenyl}borate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.85(3)
_cell_angle_beta                 100.30(3)
_cell_angle_gamma                104.44(3)
_cell_formula_units_Z            2
_cell_length_a                   12.427(3)
_cell_length_b                   12.814(3)
_cell_length_c                   17.884(4)
_cell_measurement_reflns_used    2888
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.577
_cell_measurement_theta_min      2.257
_cell_volume                     2704.6(12)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 vers. 1.08 (Farrugia, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '1700 omega scan frames, 0.3 deg, 10 sec'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18176
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.16
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_standards_decay_%        -0.0026
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         9179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0671
_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^)+(0.1054P)^2^+2.8168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1783
_reflns_number_gt                7324
_reflns_number_total             9179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200665f_si_002.cif
_cod_data_source_block           pv0925
_cod_original_cell_volume        2704.5(9)
_cod_database_code               4065265