Organic Emitters with a Rigid 9-Phenyl-9-phosphafluorene Oxide Moiety as the Acceptor and Their Thermally Activated Delayed Fluorescence Behavior.
Zhong, Daokun; Yu, Yue; Song, Dongdong; Yang, Xiaolong; Zhang, Yindi; Chen, Xi; Zhou, Guijiang; Wu, Zhaoxin; ACS applied materials & interfaces 11 (2019) 27112–27124; doi:10.1021/acsami.9b05950

data_4514563
_publ_section_title
;
 Organic Emitters with a Rigid 9-Phenyl-9-phosphafluorene Oxide Moiety as
 the Acceptor and Their Thermally Activated Delayed Fluorescence Behavior.
;
_journal_issue                   30
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              27112
_journal_page_last               27124
_journal_paper_doi               10.1021/acsami.9b05950
_journal_volume                  11
_journal_year                    2019
_chemical_formula_moiety         'C42 H27 N2 O3 P, 2(C H Cl3)'
_chemical_formula_sum            'C44 H29 Cl6 N2 O3 P'
_chemical_formula_weight         877.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-07-26
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.101(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.849(7)
_cell_length_b                   26.260(19)
_cell_length_c                   10.736(8)
_cell_measurement_reflns_used    8769
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.258
_cell_measurement_theta_min      2.176
_cell_volume                     2064(3)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0468
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21570
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.970
_diffrn_reflns_theta_min         1.551
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.804
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4405
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0929
_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^)+(0.1635P)^2^+3.1410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2645
_refine_ls_wR_factor_ref         0.2867
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3236
_reflns_number_total             4405
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am9b05950_si_002.cif
_cod_data_source_block           1
_cod_database_code               4514563
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C83(H83)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C39(H39), C50(H50), C56(H56), C62(H62), C65(H65), C69(H69),
 C72(H72), C76(H76), C79(H79), C87(H87), C90(H90), C94(H94), C2(H2), C3(H3),
 C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'