Controlling Ion Distribution for High-Performance Organic Light-Emitting Diodes Based on Sublimable Cationic Iridium(III) Complexes.
Ma, Dongxin; Zhang, Chen; Liu, Ruihuan; Qiu, Yong; Duan, Lian; ACS applied materials & interfaces 10 (2018) 29814–29823; doi:10.1021/acsami.8b07382

data_4515419
_publ_section_title
;
 Controlling Ion Distribution for High-Performance Organic Light-Emitting
 Diodes Based on Sublimable Cationic Iridium(III) Complexes.
;
_journal_issue                   35
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              29814
_journal_page_last               29823
_journal_paper_doi               10.1021/acsami.8b07382
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C36 H23 F4 Ir N5, B F4'
_chemical_formula_sum            'C36 H23 B F8 Ir N5'
_chemical_formula_weight         880.60
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
????
;
_cell_angle_alpha                81.44(3)
_cell_angle_beta                 78.88(3)
_cell_angle_gamma                77.27(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7445(17)
_cell_length_b                   13.214(3)
_cell_length_c                   14.928(3)
_cell_measurement_reflns_used    4674
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4662
_cell_measurement_theta_min      1.5899
_cell_volume                     1640.7(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0739
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22438
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.69
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.150
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.157
_refine_diff_density_min         -1.763
_refine_diff_density_rms         0.424
_refine_ls_extinction_coef       0.0087(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.183
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         7440
_refine_ls_number_restraints     726
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0832
_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^)+(0.1440P)^2^+13.6410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2283
_refine_ls_wR_factor_ref         0.2664
_reflns_number_gt                6801
_reflns_number_total             7440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            '[Ir(dFppy)2(Phpyim)][BF4].cif'
_cod_data_source_block           bww17079
_cod_database_code               4515419
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.01
3. Others
 Sof(F5)=Sof(F7)=Sof(F9)=Sof(F11)=1-FVAR(1)
 Sof(F6)=Sof(F8)=Sof(F10)=Sof(F12)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C10(H10), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C33(H33), C35(H35)
;
_olex2_submission_special_instructions 'No special instructions were received'