Modulating the Steric, Electronic, and Catalytic Properties of Cp* Ruthenium Half-Sandwich Complexes with β-Diketiminato Ligands
Phillips, Andrew D.; Thommes, Katrin; Scopelliti, Rosario; Gandolfi, Claudio; Albrecht, Martin; Severin, Kay; Schreiber, Dominique F.; Dyson, Paul J.; Organometallics 30 (2011) 6119–; doi:10.1021/om2006479

data_4065250
_publ_section_title
;
 Modulating the Steric, Electronic, and Catalytic Properties of Cp*
 Ruthenium Half-Sandwich Complexes with \b-Diketiminato Ligands
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6119
_journal_paper_doi               10.1021/om2006479
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C31 H34 F6 N2 Ru, C6 H6'
_chemical_formula_sum            'C37 H40 F6 N2 Ru'
_chemical_formula_weight         727.78
_chemical_name_common            CpRu((3,5-(CH3)2C6H3NC(CF3))2CH)
_chemical_name_systematic
;
 ?
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.494(6)
_cell_angle_beta                 97.740(7)
_cell_angle_gamma                105.622(9)
_cell_formula_units_Z            2
_cell_length_a                   9.8077(10)
_cell_length_b                   11.4136(8)
_cell_length_c                   16.3247(15)
_cell_measurement_reflns_used    172
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.567
_cell_measurement_theta_min      4.504
_cell_volume                     1653.4(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg A.J.M., Nonius B.V., 1989-2000)'
_computing_data_collection
'Collect (Hooft, R.W.W., 1998. Nonius B.V., 1997-2000)'
_computing_data_reduction        'EvalCCD (Hooft R.W.W., Nonius B.V., 1998)'
_computing_molecular_graphics    'ORTEP-3 for windows 2.02 (Farrugia, 2008)'
_computing_publication_material  'WinGX 1.80.05 (Farrugia, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick G.M., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick G.M., 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Apex II 95mm CCD camera'
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker-Nonus KappaCCD with \k-goniostat'
_diffrn_measurement_method       'sequential \f and \w 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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31566
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.39
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.870118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Bruker Nonius Area Dector Scaling and Absorption Correction
 SADABS 2.10 (Bruker, 2003)
 based on an algorithm described by
 R.H. Blessing, Acta Cryst. (1995), a51, 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.568
_exptl_crystal_size_mid          0.225
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5820
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0229
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+1.9262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0551
_reflns_number_gt                5429
_reflns_number_total             5820
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            om2006479_si_001.cif
_cod_data_source_block           adp492
_cod_database_code               4065250