Unusual Dinuclear and Mononuclear Cyclometalated Iridium Complexes of 2,5-Diaryl-1,3,4-oxadiazole Derivatives
Yonghao Zheng; Andrei S. Batsanov; Martin R. Bryce; Inorganic Chemistry 50 (2011) 3354–3362; doi:10.1021/ic102153x

data_4324848
_publ_contact_author             'Andrei S.Batsanov'
_publ_contact_author_email       a.s.batsanov@durham.ac.uk
_publ_section_title
;
 Unusual Dinuclear and Mononuclear Cyclometalated Iridium Complexes of
 2,5-Diaryl-1,3,4-oxadiazole Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3354
_journal_page_last               3362
_journal_paper_doi               10.1021/ic102153x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C78 H97 Cl F3 Ir N6 O3,C H2 Cl2'
_chemical_formula_sum            'C79 H99 Cl3 F3 Ir N6 O3'
_chemical_formula_weight         1536.19
_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                97.025(8)
_cell_angle_beta                 95.160(8)
_cell_angle_gamma                108.059(8)
_cell_formula_units_Z            2
_cell_length_a                   11.4361(4)
_cell_length_b                   14.8212(5)
_cell_length_c                   23.5183(8)
_cell_measurement_reflns_used    7122
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.453
_cell_measurement_theta_min      2.157
_cell_volume                     3726.8(3)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.630 (Bruker, 2003)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program. 
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program. 
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART CCD 6000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.042682
_diffrn_orient_matrix_UB_12      0.039156
_diffrn_orient_matrix_UB_13      0.038178
_diffrn_orient_matrix_UB_21      -0.044495
_diffrn_orient_matrix_UB_22      0.047279
_diffrn_orient_matrix_UB_23      -0.005838
_diffrn_orient_matrix_UB_31      -0.069339
_diffrn_orient_matrix_UB_32      -0.037443
_diffrn_orient_matrix_UB_33      0.01934
_diffrn_radiation_monochromator  Parallel,graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'MO K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0614
_diffrn_refln_scan_width         0.3
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            45991
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_target            Mo
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.957
_exptl_absorpt_correction_T_max  0.9041
_exptl_absorpt_correction_T_min  0.6431
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'XPREP 6.14 (Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_description       blade
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.456
_refine_diff_density_min         -1.635
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         13143
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[\s^2^(Fo^2^)+(0.0828P)^2^] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                10726
_reflns_number_total             13143
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic102153x_si_002_5.cif
_cod_data_source_block           15
_cod_original_cell_volume        3726.8(2)
_cod_database_code               4324848