“Cp*Ir(III)” Complexes with Hemicleaveable Ligands of the TypeN-Alkenyl Imidazolin-2-ylidene. Reactivity and Catalytic Properties
Corberán, Rosa; Sanaú, Mercedes; Peris, Eduardo; Organometallics 26 (2007) 3492–; doi:10.1021/om070188w

data_4073245
_publ_section_title
;
 &#x201C;Cp*Ir(III)&#x201D; Complexes with Hemicleaveable Ligands of the
 TypeN-Alkenyl Imidazolin-2-ylidene. Reactivity and Catalytic Properties
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3492
_journal_paper_doi               10.1021/om070188w
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C35 H50 Cl6 F12 Ir2 N4 O P2'
_chemical_formula_weight         1429.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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                84.1110(10)
_cell_angle_beta                 79.7980(10)
_cell_angle_gamma                84.9930(10)
_cell_formula_units_Z            1
_cell_length_a                   8.6793(5)
_cell_length_b                   11.7118(7)
_cell_length_c                   11.8520(7)
_cell_measurement_reflns_used    6525
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.37
_cell_volume                     1176.51(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8825
_diffrn_reflns_theta_full        30.47
_diffrn_reflns_theta_max         30.47
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    6.141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.018
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.221
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.665
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.169
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         7417
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0669P)^2^+1.8197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1207
_reflns_number_gt                6575
_reflns_number_total             7417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om070188wsi20070228_013105.cif
_cod_data_source_block           str819m
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4073245