Highly efficient blue phosphorescent and electroluminescent Ir(III) compounds
Youngjin Kang; Yi-Lu Chang; Jia-Sheng Lu; Soo-Byung Ko; Yingli Rao; Maria Varlan; Zheng-Hong Luc; Suning Wang; Journal of Materials Chemistry C 1 (2013) 441–450; doi:10.1039/C2TC00270A

data_7233112
_publ_section_title
;
 Highly efficient blue phosphorescent and electroluminescent Ir(III)
 compounds
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              441
_journal_page_last               450
_journal_paper_doi               10.1039/C2TC00270A
_journal_volume                  1
_journal_year                    2013
_chemical_formula_sum            'C27 H16 Cl2 F4 Ir N5 O2'
_chemical_formula_weight         781.55
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.068(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.9751(13)
_cell_length_b                   9.6151(3)
_cell_length_c                   15.9638(6)
_cell_measurement_temperature    180(2)
_cell_volume                     5073.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4972
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    5.541
_exptl_absorpt_correction_T_max  0.8972
_exptl_absorpt_correction_T_min  0.7691
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3008
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.752
_refine_diff_density_min         -1.737
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0350P)^2^+120.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                4065
_reflns_number_total             4972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J.Mat-Chem-2013-1-441-1.cif
_cod_data_source_block           louis87a
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7233112