Iridium(i) N-heterocyclic carbene complexes of benzimidazol-2-ylidene: effect of electron donating groups on the catalytic transfer hydrogenation reaction.
Gülcemal, Süleyman; Gökçe, Aytaç Gürhan; Cetinkaya, Bekir; Dalton transactions (Cambridge, England : 2003) 42 (2013) 7305–7311; doi:10.1039/c2dt32482b

data_7021082
_publ_section_title
;
 Iridium(i) N-heterocyclic carbene complexes of benzimidazol-2-ylidene:
 effect of electron donating groups on the catalytic transfer
 hydrogenation reaction.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7305
_journal_page_last               7311
_journal_paper_doi               10.1039/c2dt32482b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C23 H34 Cl Ir N2'
_chemical_formula_sum            'C23 H34 Cl Ir N2'
_chemical_formula_weight         566.17
_chemical_name_common
;
(1,3-Diisopropyl-(5,6-dimethyl)benzimidazol-2-ylidene)
chloro(mu$4!-1,5-cyclooctadiene)iridium$I!
;
_chemical_name_systematic
;(1,3-Diisopropyl-(5,6-dimethyl)benzimidazol-2-ylidene)
chloro(\m^4^-1,5-cyclooctadiene)iridium^I^
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 133.312(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.1618(16)
_cell_length_b                   14.1773(7)
_cell_length_c                   12.8587(11)
_cell_measurement_reflns_used    5439
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3167
_cell_measurement_theta_min      3.2562
_cell_volume                     2276.5(7)
_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 0.871
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12104
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.38
_diffrn_reflns_theta_min         3.26
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.992
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42928
_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    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.272
_exptl_crystal_size_min          0.193
_refine_diff_density_max         3.440
_refine_diff_density_min         -2.277
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+2.5671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                2567
_reflns_number_total             2843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32482b.txt
_cod_data_source_block           glc39
_cod_original_cell_volume        2276.5(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7021082