Pyridine-Based N-Heterocyclic Carbene Hydride Complexes of Iridium via C−H Activation
Song, Guoyong; Zhang, Yao; Su, Yan; Deng, Weiqiao; Han, Keli; Li, Xingwei; Organometallics 27 (2008) 6193–; doi:10.1021/om800756c

data_4072312
_publ_section_title
;
 Pyridine-Based N-Heterocyclic Carbene Hydride Complexes of Iridium via
 C&#x2212;H Activation
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6193
_journal_paper_doi               10.1021/om800756c
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C27 H27 Br Ir N2, C0.67 H N0.33, F6 Sb'
_chemical_formula_sum            'C27.67 H28 Br F6 Ir N2.33 Sb'
_chemical_formula_weight         901.05
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           2
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.1270(10)
_cell_angle_beta                 82.979(2)
_cell_angle_gamma                87.9560(10)
_cell_formula_units_Z            6
_cell_length_a                   13.0166(4)
_cell_length_b                   13.5422(4)
_cell_length_c                   24.0445(7)
_cell_measurement_reflns_used    8814
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     4190.0(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0557
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            176183
_diffrn_reflns_theta_full        36.52
_diffrn_reflns_theta_max         36.52
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    7.219
_exptl_absorpt_correction_T_max  0.5322
_exptl_absorpt_correction_T_min  0.2207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2564
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.722
_refine_diff_density_min         -2.987
_refine_diff_density_rms         0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         41000
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0389
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+6.0417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1210
_reflns_number_gt                26985
_reflns_number_total             41000
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800756c_si_003.cif
_cod_data_source_block           lxw76
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072312