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_1100896
_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 Br Ir N2'
_chemical_formula_sum            'C21 H26 Br Ir N2'
_chemical_formula_weight         578.55
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                64.4420(10)
_cell_angle_beta                 75.631(2)
_cell_angle_gamma                88.124(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6482(8)
_cell_length_b                   10.7943(10)
_cell_length_c                   11.8122(11)
_cell_measurement_reflns_used    6787
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.69
_cell_measurement_theta_min      2.44
_cell_volume                     960.17(15)
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12008
_diffrn_reflns_theta_max         28.75
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    9.039
_exptl_absorpt_correction_T_max  0.369
_exptl_absorpt_correction_T_min  0.271
_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    2.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0198
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0131P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0375
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                4148
_reflns_number_total             4562
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4060534
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1100896