Ternary donor-acceptor phosphine oxide hosts with peculiar high energy gap for efficient blue electroluminescence
Mingzhi Sun; Liping Zhu; Wenjing Kan; Ying Wei; Dongge Ma; Xuefeng Fan; Wei Huang; Hui Xu; Journal of Materials Chemistry C 3 (2015) 9469–9478; doi:10.1039/C5TC02029H

data_7234456
_publ_section_title
;
 Ternary donor-acceptor phosphine oxide hosts with peculiar high energy
 gap for efficient blue electroluminescence
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9469
_journal_page_last               9478
_journal_paper_doi               10.1039/C5TC02029H
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C43 H30 N3 O P'
_chemical_formula_sum            'C43 H30 N3 O P'
_chemical_formula_weight         635.71
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   45.0597(17)
_cell_length_b                   45.0597(17)
_cell_length_c                   9.1311(3)
_cell_measurement_reflns_used    5485
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3232
_cell_measurement_theta_min      3.1803
_cell_volume                     16055.7(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1954
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0074645000
_diffrn_orient_matrix_UB_12      0.0175782000
_diffrn_orient_matrix_UB_13      -0.0185069000
_diffrn_orient_matrix_UB_21      -0.0157689000
_diffrn_orient_matrix_UB_22      -0.0006755000
_diffrn_orient_matrix_UB_23      0.0153808000
_diffrn_orient_matrix_UB_31      0.0051627000
_diffrn_orient_matrix_UB_32      0.0045654000
_diffrn_orient_matrix_UB_33      0.0738420000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            16872
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         3.19
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.250
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7296
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7966
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0990P)^2^+23.0500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1720
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                6118
_reflns_number_total             7966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-9469.cif
_cod_data_source_block           140317-kwj1
_cod_depositor_comments
;

2025-01-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C11 H10 N O2 P'
_cod_original_formula_weight         219.17
_cod_original_formula_moiety         '0.28(C43 H30 N3 O P)'
_cod_original_formula_units_Z            64
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7234456
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12), C13(H13), C14(H14), C17(H17), C20(H20), C22(H22), C23(H23),
 C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33),
  C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
;