N-Benzyl Substituted N-Heterocyclic Carbene Complexes of Iridium(I): Assessment in Transfer Hydrogenation Catalyst
Süleyman Gülcemal; Aytaç Gürhan Gökçe; Bekir Çetinkaya; Inorganic Chemistry 52 (2013) 10601–10609; doi:10.1021/ic401626e

data_4336074
_publ_contact_author_address
;     Ege University
      Department of Chemistry
      Bornova-\.Izmir 35100
      Turkey
;
_publ_contact_author_email       suleyman.gulcemal@ege.edu.tr
_publ_contact_author_fax         '90 232 3881036'
_publ_contact_author_name        'S\"uleyman G\"ulcemal'
_publ_contact_author_phone       '90 232 3111581'
_publ_section_title
;
 N-Benzyl Substituted N-Heterocyclic Carbene Complexes of Iridium(I):
 Assessment in Transfer Hydrogenation Catalyst
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10601
_journal_page_last               10609
_journal_paper_doi               10.1021/ic401626e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C49 H70 Cl Ir N2'
_chemical_formula_sum            'C49 H70 Cl Ir N2'
_chemical_formula_weight         914.72
_chemical_name_systematic
;
Chloro(\m^4^-1,5-cyclooctadiene)[1,3-bis(2,4,6-triisopropylbenzyl)-
(5,6-dimethyl)benzimidazol-2-ylidene] iridium(I)
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 (Sheldrick, 2008)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.8968(2)
_cell_length_b                   16.8968(2)
_cell_length_c                   32.2950(5)
_cell_measurement_reflns_used    7747
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.0990
_cell_measurement_theta_min      3.4770
_cell_volume                     9220.3(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            19895
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    2.987
_exptl_absorpt_correction_T_max  0.567
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.480
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.260(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9220
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+9.9491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1142
_reflns_number_gt                7856
_reflns_number_total             9220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401626e_si_003.cif
_cod_data_source_block           936210
_cod_database_code               4336074