Iridium Complexes with N-Allyl-Substituted Benzimidazol-2-ylidene Ligands and Their Application in Catalytic Transfer Hydrogenation
Hahn, F. Ekkehardt; Holtgrewe, Christian; Pape, Tania; Martin, Marta; Sola, Eduardo; Oro, Luis A.; Organometallics 24 (2005) 2203–2209; doi:10.1021/om0500873

data_1100897
_publ_section_title
;
 Iridium Complexes with N-Allyl-Substituted Benzimidazol-2-ylidene
 Ligands and Their Application in Catalytic Transfer Hydrogenation
;
_journal_coden_ASTM              ORGND7
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2203
_journal_page_last               2209
_journal_paper_doi               10.1021/om0500873
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C21 H26  Ir N2, B F4, 2(C H Cl3)'
_chemical_formula_sum            'C23 H28 B Cl6 F4 Ir N2'
_chemical_formula_weight         824.18
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.5890(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.6219(12)
_cell_length_b                   10.7321(4)
_cell_length_c                   17.8342(7)
_cell_measurement_reflns_used    9443
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.49
_cell_measurement_theta_min      2.28
_cell_volume                     5619.9(4)
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32915
_diffrn_reflns_theta_max         28.87
_diffrn_reflns_theta_min         1.39
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    5.367
_exptl_absorpt_correction_T_max  0.597
_exptl_absorpt_correction_T_min  0.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  SADABS: Area-Detector Absorption Correction. (1996)  Bruker-AXS
  within SAINT+ package, v. 6.01.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.948
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.851
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.851
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0094P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0356
_refine_ls_wR_factor_ref         0.0367
_reflns_number_gt                5696
_reflns_number_total             6932
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4060535
_cod_database_code               1100897