Suppressing triplet state extension for highly efficient ambipolar phosphine oxide host materials in blue PHOLEDs
Chunmiao Han; Liping Zhu; Fangchao Zhao; Zhen Zhang; Jianzhe Wang; Zhaopeng Deng; Hui Xu; Jing Li; Dongge Ma; Pengfei Yan; Chem.Commun. 50 (2014) 2670–; doi:10.1039/c3cc49020c

data_7111925
_publ_section_title
;
 Suppressing triplet state extension for highly efficient ambipolar
 phosphine oxide host materials in blue PHOLEDs
;
_journal_name_full               Chem.Commun.
_journal_page_first              2670
_journal_paper_doi               10.1039/c3cc49020c
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C60 H41 Cl2 N O3 P2'
_chemical_formula_weight         956.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.790(4)
_cell_angle_beta                 87.938(3)
_cell_angle_gamma                84.139(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4462(4)
_cell_length_b                   11.4419(6)
_cell_length_c                   21.7054(8)
_cell_measurement_temperature    273(2)
_cell_volume                     2280.67(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30287
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.9618
_exptl_absorpt_correction_T_min  0.9520
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.577
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.721
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9316
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.721
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0785
_refine_ls_shift/su_max          0.268
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2418
_refine_ls_wR_factor_ref         0.2552
_reflns_number_gt                7042
_reflns_number_total             9316
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc49020c.txt
_cod_data_source_block           130910-wjz1
_cod_depositor_comments
;

2018-02-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C120 H0 Cl4 N2 O6 P4'
_cod_original_formula_weight         1830.90
_cod_original_formula_units_Z            1
_cod_database_code               7111925