Iridium Metal Complexes Containing N-Heterocyclic Carbene Ligands for Blue-Light-Emitting Electrochemical Cells
Cheng-Han Yang; Juan Beltran; Vincent Lemaur; Jérôme Cornil; David Hartmann; Wiebke Sarfert; Roland Fröhlich; Claudia Bizzarri; Luisa De Cola; Inorganic Chemistry 49 (2010) 9891–9901; doi:10.1021/ic1009253

data_4316913
_publ_section_title
;
 Iridium Metal Complexes Containing N-Heterocyclic Carbene Ligands for
 Blue-Light-Emitting Electrochemical Cells
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9891
_journal_page_last               9901
_journal_paper_doi               10.1021/ic1009253
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C39 H39 F10 Ir N7 P'
_chemical_formula_weight         1018.94
_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                83.557(1)
_cell_angle_beta                 87.095(1)
_cell_angle_gamma                87.474(1)
_cell_formula_units_Z            2
_cell_length_a                   10.3730(1)
_cell_length_b                   11.9777(2)
_cell_length_c                   16.2198(3)
_cell_measurement_reflns_used    2701
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     1998.43(5)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21604
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    3.466
_exptl_absorpt_correction_T_max  0.4778
_exptl_absorpt_correction_T_min  0.2761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.442
_refine_diff_density_min         -2.033
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+1.5411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                8361
_reflns_number_total             9587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1009253_si_003.cif
_cod_data_source_block           fro4886
_cod_database_code               4316913