Efficient OLEDs with low efficiency roll-off using iridium complexes possessing good electron mobility
Qiu-Lei Xu; Xiao Liang; Song Zhang; Yi-Ming Jing; Xuan Liu; Guang-Zhao Lu; You-Xuan Zheng; Jing-Lin Zuo; Journal of Materials Chemistry C 3 (2015) 3694–3701; doi:10.1039/C5TC00073D

data_7234144
_publ_section_title
;
 Efficient OLEDs with low efficiency roll-off using iridium complexes
 possessing good electron mobility
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              3694
_journal_page_last               3701
_journal_paper_doi               10.1039/C5TC00073D
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C48 H30 F12 Ir N5 O2 P2'
_chemical_formula_weight         1190.93
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.329(2)
_cell_angle_beta                 87.048(3)
_cell_angle_gamma                85.597(2)
_cell_formula_units_Z            4
_cell_length_a                   15.798(2)
_cell_length_b                   18.067(2)
_cell_length_c                   18.657(3)
_cell_measurement_temperature    291(2)
_cell_volume                     5268.6(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART, (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31907
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.10
_exptl_absorpt_coefficient_mu    2.678
_exptl_absorpt_correction_T_max  0.765
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.627
_refine_diff_density_min         -1.275
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1261
_refine_ls_number_reflns         20600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0598
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0900P)^2^+1.9900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1526
_reflns_number_gt                14342
_reflns_number_total             20600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-3694.cif
_cod_data_source_block           tnt
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        5268.5(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7234144