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_4071898
_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         'C20 H28 N2'
_chemical_formula_sum            'C20 H28 N2'
_chemical_formula_weight         296.44
_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                 93.13(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.196(8)
_cell_length_b                   9.418(10)
_cell_length_c                   12.004(7)
_cell_measurement_temperature    293(2)
_cell_volume                     925.2(14)
_computing_molecular_graphics    'ORTEP-32(Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1994)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2414
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.062
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -1(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.702
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2264
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.701
_refine_ls_R_factor_all          0.1767
_refine_ls_R_factor_gt           0.0515
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0502
_reflns_number_gt                890
_reflns_number_total             2264
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800459y_si_001.cif
_cod_data_source_block           amalch5
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4071898