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_4336073
_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         'C43 H64 Cl Ir N2'
_chemical_formula_sum            'C43 H64 Cl Ir N2'
_chemical_formula_weight         836.61
_chemical_name_systematic
;
Chloro(\m^4^-1,5-cyclooctadiene)[1,3-bis(2,4,6-triisopropylbenzyl)
imidazol-2-ylidene]iridium(I)
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2ac'
_symmetry_space_group_name_H-M   'P c a m'
_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            4
_cell_length_a                   17.3978(4)
_cell_length_b                   8.5162(2)
_cell_length_c                   27.8993(6)
_cell_measurement_reflns_used    4947
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.7810
_cell_measurement_theta_min      3.6400
_cell_volume                     4133.65(16)
_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 0.863
_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  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            12160
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         3.35
_exptl_absorpt_coefficient_mu    3.324
_exptl_absorpt_correction_T_max  0.532
_exptl_absorpt_correction_T_min  0.455
_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    1.344
_exptl_crystal_description       cube
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.908
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0603P)^2^+7.3412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1234
_reflns_number_gt                3805
_reflns_number_total             4864
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401626e_si_002.cif
_cod_data_source_block           936209
_cod_database_code               4336073