Solution-Processed Oxadiazole-Based Electron-Transporting Layer for White Organic Light-Emitting Diodes
Liu, Ronghua; Xu, Xinjun; Peng, Jinghong; Yao, Chuang; Wang, Jinshan; Li, Lidong; RSC Adv.  (2015) –; doi:10.1039/C5RA04599A

data_7220173
_publ_section_title
;
 Solution-Processed Oxadiazole-Based Electron-Transporting Layer for White
 Organic Light-Emitting Diodes
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA04599A
_journal_year                    2015
_chemical_formula_moiety         'C38 H28 N2 O3 P2, 0.5(H2 O)'
_chemical_formula_sum            'C38 H29 N2 O3.5 P2'
_chemical_formula_weight         631.57
_chemical_name_common            OXDPPO
_chemical_name_systematic
'((1,3,4-oxadiazole-2,5-diyl)bis(4,1-phenylene))bis(diphenylphosphine oxide)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-07-14
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2015-01-22 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                110.945(4)
_cell_angle_beta                 91.262(2)
_cell_angle_gamma                94.507(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6042(19)
_cell_length_b                   12.291(3)
_cell_length_c                   16.260(4)
_cell_measurement_reflns_used    5648
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4837
_cell_measurement_theta_min      1.8038
_cell_volume                     1598.7(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2013)'
_computing_structure_solution
;
'SHELXS (Sheldrick, 2013)'
;
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device
;
Saturn724 (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0161
_diffrn_orient_matrix_UB_12      -0.0252
_diffrn_orient_matrix_UB_13      0.1129
_diffrn_orient_matrix_UB_21      0.0648
_diffrn_orient_matrix_UB_22      0.0575
_diffrn_orient_matrix_UB_23      0.0120
_diffrn_orient_matrix_UB_31      -0.0234
_diffrn_orient_matrix_UB_32      0.0583
_diffrn_orient_matrix_UB_33      0.0200
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20966
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         1.343
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.8160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1065
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6757
_reflns_number_total             7308
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra04599a2.cif
_cod_data_source_block           sa3514
_cod_database_code               7220173
_shelxl_version_number           2013-4
_diffrn_number_total             7311
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O4(0.5) H4A(0.5) H4B(0.5)
3.a Riding coordinates:
 O4(H4A,H4B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C17(H17), C18(H18), C22(H22), C23(H23), C25(H25),
  C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38)
;
_shelx_res_checksum              15850