Efficient Near-UV Emitters Based on Cationic Bis-Pincer Iridium(III) Carbene Complexes
Noviyan Darmawan; Cheng-Han Yang; Matteo Mauro; Matthieu Raynal; Susanne Heun; Junyou Pan; Herwig Buchholz; Pierre Braunstein; Luisa De Cola; Inorganic Chemistry 52 (2013) 10756–10765; doi:10.1021/ic302695q

data_4336121
_publ_section_title
;
 Efficient Near-UV Emitters Based on Cationic Bis-Pincer Iridium(III)
 Carbene Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10756
_journal_page_last               10765
_journal_paper_doi               10.1021/ic302695q
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C44 H58 Ir N8, F6 P'
_chemical_formula_sum            'C44 H58 F6 Ir N8 P'
_chemical_formula_weight         1036.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.109(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9489(6)
_cell_length_b                   14.1730(5)
_cell_length_c                   25.0561(8)
_cell_measurement_reflns_used    9940
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.75
_cell_measurement_theta_min      2.76
_cell_volume                     5247.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            45512
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    2.631
_exptl_absorpt_correction_T_max  0.6936
_exptl_absorpt_correction_T_min  0.5591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       prism
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
 The residual electron density was assigned to one molecule of the
 dichloromethane solvent [146/4 = 36 e per asymmetric unit; one molecule of
 CH2Cl2 would give 42e].
;
_refine_diff_density_max         3.584
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         15222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0432P)^2^+6.7486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                11110
_reflns_number_total             15222
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic302695q_si_002.cif
_cod_data_source_block           pbpb111115
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4336121