Carbazolylphosphines and carbazolylphosphine oxides: facilely synthesized host materials with tunable mobilities and high triplet energy levels for blue phosphorescent OLEDs
Zhao, Zifeng; Yu, Gang; Chang, Qiaowen; Liu, Xiaochen; Liu, Yang; Wang, Liding; Liu, Zhiwei; Bian, Zuqiang; Liu, Weiping; Huang, Chunhui; Journal of Materials Chemistry C 5 (2017) 7344–; doi:10.1039/C7TC01594A

data_7236790
_publ_section_title
;
 Carbazolylphosphines and carbazolylphosphine oxides: facilely synthesized
 host materials with tunable mobilities and high triplet energy levels for
 blue phosphorescent OLEDs
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7344
_journal_paper_doi               10.1039/C7TC01594A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C30 H21 N2 O P'
_chemical_formula_sum            'C30 H21 N2 O P'
_chemical_formula_weight         456.46
_chemical_name_systematic        DCPPO
_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             2017-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-06-03 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                118.304(8)
_cell_angle_beta                 102.154(14)
_cell_angle_gamma                94.713(11)
_cell_formula_units_Z            4
_cell_length_a                   9.7137(11)
_cell_length_b                   16.0797(15)
_cell_length_c                   16.7860(19)
_cell_measurement_reflns_used    4582
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2205.6(5)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      133.15
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku Xtalab P200'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28428
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.610
_diffrn_reflns_theta_min         3.082
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.9790
_exptl_absorpt_correction_T_min  0.9731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             952
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0422P)^2^+0.8503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7963
_reflns_number_total             9993
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc01594a1.cif
_cod_data_source_block           m20170527b1
_cod_original_cell_volume        2205.6(4)
_cod_database_code               7236790
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.979
_shelx_estimated_absorpt_t_min   0.973
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a 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),
 C14(H14), C15(H15), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C26(H26), C27(H27), C28(H28), C(H), C32(H32), C33(H33), C34(H34), C35(H35),
 C36(H36), C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C46(H46),
  C47(H47), C50(H50), C51(H51), C52(H52), C53(H53), C56(H56), C57(H57),
 C58(H58), C59(H59)
;
_shelx_res_checksum              34853
_olex2_submission_special_instructions 'No special instructions were received'