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_4065266
_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
'C22 H30 N3 O2 Ru, C32 H12 B F24, 0.56(C H2 Cl2), 0.44(C4 H10 O)'
_chemical_formula_sum            'C56.32 H47.53 B Cl1.12 F24 N3 O2.44 Ru'
_chemical_formula_weight         1412.93
_chemical_name_systematic
;
(\h^2^-dioxygen)-{\k^2^ C,N-3-isopropyl-1-(pyrid-2-ylmethyl)-2,3-dihydro-
imidazole-2-ylidene}-(\h^5^-pentamethylcyclopentadienyl)-ruthenium(II) 
tetrakis{3,5-bis(trifluoromethyl)phenyl}borate dichloromethane diethylether 
solvates
;
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.498(3)
_cell_length_b                   17.896(4)
_cell_length_c                   26.458(5)
_cell_measurement_reflns_used    6017
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.963
_cell_measurement_theta_min      2.124
_cell_volume                     5917(2)
_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, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39232
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.91
_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    0.436
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2840.8
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.863
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         10356
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0608P)^2^+8.9880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1242
_reflns_number_gt                9256
_reflns_number_total             10356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200665f_si_002.cif
_cod_data_source_block           pv1018
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4065266