Ruthenium-Based Complexes Bearing Saturated Chiral N-Heterocyclic Carbene Ligands: Dynamic Behavior and Catalysis
Grisi, Fabia; Costabile, Chiara; Gallo, Emanuela; Mariconda, Annaluisa; Tedesco, Consiglia; Longo, Pasquale; Organometallics 27 (2008) 4649–; doi:10.1021/om800459y

data_4071899
_publ_section_title
;
 Ruthenium-Based Complexes Bearing Saturated Chiral N-Heterocyclic Carbene
 Ligands: Dynamic Behavior and Catalysis
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4649
_journal_paper_doi               10.1021/om800459y
_journal_volume                  27
_journal_year                    2008
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C21 H27 N2, B F4'
_chemical_formula_sum            'C21 H27 B F4 N2'
_chemical_formula_weight         394.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4997(8)
_cell_length_b                   7.4997(8)
_cell_length_c                   38.126(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2144.4(4)
_computing_molecular_graphics    'ORTEP-32 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54190
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            4483
_diffrn_reflns_theta_full        57.99
_diffrn_reflns_theta_max         57.99
_diffrn_reflns_theta_min         6.34
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.135
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.409
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         895
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.409
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2608
_refine_ls_wR_factor_ref         0.2618
_reflns_number_gt                882
_reflns_number_total             895
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800459y_si_001.cif
_cod_data_source_block           r194_33
_cod_database_code               4071899