Orange-red- and white-emitting diodes fabricated by vacuum evaporation deposition of sublimable cationic iridium complexes
Dongxin Ma; Lian Duan; Yong Qiu; Journal of Materials Chemistry C 4 (2016) 5051–5058; doi:10.1039/C6TC00738D

data_7234822
_publ_section_title
;
 Orange-red- and white-emitting diodes fabricated by vacuum evaporation
 deposition of sublimable cationic iridium complexes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5051
_journal_page_last               5058
_journal_paper_doi               10.1039/C6TC00738D
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety
'C35 H26 Ir N5 O, C32 H11 B F24'
_chemical_formula_sum            'C67 H36.5 B F24 Ir N5 O'
_chemical_formula_weight         1586.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 95.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.505(3)
_cell_length_b                   16.849(3)
_cell_length_c                   23.262(5)
_cell_measurement_reflns_used    26520
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.516
_cell_measurement_theta_min      1.891
_cell_volume                     6444(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_Laue_measured_fraction_full 0.880
_diffrn_reflns_Laue_measured_fraction_max 0.756
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            59412
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.739
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.516
_diffrn_reflns_theta_min         1.891
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.459
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             3130
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.120
_refine_diff_density_min         -1.117
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details
;
 Flack x determined using 9255 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.473(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1783
_refine_ls_number_reflns         41866
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0570P)^2^+15.9130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1059
_refine_ls_wR_factor_ref         0.1268
_reflns_Friedel_coverage         0.898
_reflns_Friedel_fraction_full    0.868
_reflns_Friedel_fraction_max     0.721
_reflns_number_gt                26520
_reflns_number_total             41866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-5051.cif
_cod_data_source_block           3304
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' 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 

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C134 H73 B2 F48 Ir2 N10 O2'
_cod_original_formula_weight         3173.04
_cod_original_formula_moiety
'C35 H26 Ir N5 O, C32 H10 B F24, C35 H25 Ir N5 O, C32 H12 B F24'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        6443(2)
_cod_database_code               7234822