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_4065246
_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_absolute_configuration ad
_chemical_formula_moiety         'C31 H22 Cl F18 N2 Ru'
_chemical_formula_sum            'C31 H22 Cl F18 N2 Ru'
_chemical_formula_weight         901.03
_chemical_name_common            Cp*RuCl((3,5-(CF3)2C6H3NC(CF3))2CH)'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.807(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3244(2)
_cell_length_b                   8.1593(1)
_cell_length_c                   15.5064(3)
_cell_measurement_reflns_used    12292
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.8584
_cell_measurement_theta_min      3.3988
_cell_volume                     1643.88(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_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_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15151
_diffrn_reflns_theta_full        77.06
_diffrn_reflns_theta_max         77.06
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    5.822
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Aug  2 2010,13:00:58) 
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.2119
_exptl_crystal_size_mid          0.0461
_exptl_crystal_size_min          0.0324
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.020(7)
_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     483
_refine_ls_number_reflns         6666
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0554P)^2^+1.1287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                6507
_reflns_number_total             6666
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2006479_si_001.cif
_cod_data_source_block           adp640
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4065246