All-Solution-Processed Multilayered White Polymer Light-Emitting Diodes (WPLEDs) Based on Cross-Linked [Ir(4-vb-PBI)<sub>2</sub>(acac)].
Li, Wentao; He, Yani; Miao, Tiezheng; Lü, Xingqiang; Fu, Guorui; Wong, Wai-Yeung; He, Hongshan; ACS applied materials & interfaces 13 (2021) 11096–11107; doi:10.1021/acsami.0c16581

data_4518513
_publ_section_title
;
 All-Solution-Processed Multilayered White Polymer Light-Emitting Diodes
 (WPLEDs) Based on Cross-Linked [Ir(4-vb-PBI)<sub>2</sub>(acac)].
;
_journal_issue                   9
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              11096
_journal_page_last               11107
_journal_paper_doi               10.1021/acsami.0c16581
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety         'C49 H41 Ir N4 O2, 2(C H2 Cl2)'
_chemical_formula_sum            'C51 H45 Cl4 Ir N4 O2'
_chemical_formula_weight         1079.93
_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
_audit_creation_date             2017-01-16
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_cell_angle_alpha                65.591(9)
_cell_angle_beta                 88.123(7)
_cell_angle_gamma                69.401(8)
_cell_formula_units_Z            2
_cell_length_a                   11.7202(9)
_cell_length_b                   15.0045(13)
_cell_length_c                   15.5031(14)
_cell_measurement_reflns_used    4168
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      70.7850
_cell_measurement_theta_min      4.2820
_cell_volume                     2303.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w   -113.00 -16.00   1.00   40.00    --  -40.70 -38.00 -60.00   97
  2  \w    -65.00  30.00   1.00   40.00    --  -40.70  38.00 120.00   95
  3  \w    -72.00  28.00   1.00   40.00    --  -40.70  77.00-150.00  100
  4  \w     71.00 174.00   1.00  100.00    --  101.52  77.00-150.00  103
  5  \w     34.00 109.00   1.00  100.00    --  101.52 -94.00  30.00   75
  6  \w     20.00 109.00   1.00  100.00    --  101.52 -94.00 -90.00   89
  7  \w     76.00 175.00   1.00  100.00    --  101.52  45.00-180.00   99
  8  \w     74.00 172.00   1.00  100.00    --  101.52  61.00 -90.00   98
  9  \w     29.00 128.00   1.00  100.00    --  101.52 -77.00  90.00   99
 10  \w     36.00  86.00   1.00  100.00    --  101.52 -30.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0019349000
_diffrn_orient_matrix_UB_12      0.0296832000
_diffrn_orient_matrix_UB_13      -0.1078268000
_diffrn_orient_matrix_UB_21      -0.0428445000
_diffrn_orient_matrix_UB_22      0.1173696000
_diffrn_orient_matrix_UB_23      -0.0210647000
_diffrn_orient_matrix_UB_31      0.1350172000
_diffrn_orient_matrix_UB_32      -0.0096961000
_diffrn_orient_matrix_UB_33      0.0070336000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_unetI/netI     0.1314
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12264
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         1.605
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.175
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         2.126
_refine_diff_density_min         -3.684
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         7856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1114
_refine_ls_R_factor_gt           0.0839
_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^)+(0.1238P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2319
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5775
_reflns_number_total             7856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am0c16581_si_002.cif
_cod_data_source_block           exp_857
_cod_depositor_comments          'Adding full bibliography for 4518513.cif.'
_cod_database_code               4518513
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 97.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C34(H34A,H34B), C49(H49A,H49B), C50(H50A,H50B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C33(H33), C9(H9), C48(H48), C46(H46), C12(H12), C26(H26), C47(H47),
 C10(H10), C25(H25), C24(H24), C31(H31), C23(H23), C32(H32), C16(H16), C45(H45),
  C36(H36), C40(H40), C11(H11), C39(H39), C41(H41), C37(H37), C30(H30),
 C15(H15), C18(H18), C19(H19), C20(H20)
2.c X=CH2 refined with riding coordinates:
 C42(H42A,H42B), C21(H21A,H21B)
2.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.050
_oxdiff_exptl_absorpt_empirical_full_min 0.492