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_7236791
_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         'C36 H24 N3 O P'
_chemical_formula_sum            'C36 H24 N3 O P'
_chemical_formula_weight         545.59
_chemical_name_common            TCPO
_chemical_name_systematic        'tri(9H-carbazol-9-yl)phosphine oxide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-12
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-06-13 deposited with the CCDC.
2017-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.540(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8479(5)
_cell_length_b                   8.9589(2)
_cell_length_c                   18.2273(5)
_cell_measurement_reflns_used    20321
_cell_measurement_temperature    180.0(3)
_cell_measurement_theta_max      30.1740
_cell_measurement_theta_min      3.9300
_cell_volume                     2685.57(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9908
_diffrn_measured_fraction_theta_max 0.9908
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -5.00  88.00   0.50    1.00    --   -1.70  57.00   0.00  186
  2  \w      3.00  29.00   0.50    1.00    --    1.90  57.00  90.00   52
  3  \w      4.00  90.00   0.50    1.00    --    1.90  57.00 120.00  172
  4  \w     52.00  78.00   0.50    1.00    --    1.90  57.00 -30.00   52
  5  \w     54.00  87.00   0.50    1.00    --    1.90  57.00 150.00   66
  6  \w    -19.00  86.00   0.50    1.00    --    1.90  57.00  60.00  210
  7  \w     37.00  83.00   0.50    1.00    --    1.90  57.00  90.00   92
  8  \w    -20.00  18.00   0.50    1.00    --    1.90  57.00 -30.00   76
  9  \w     66.00  91.00   0.50    1.00    --    1.90  57.00 -60.00   50
 10  \w    -20.00  11.00   0.50    1.00    --    1.90  57.00 -60.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0368675000
_diffrn_orient_matrix_UB_12      -0.0320706000
_diffrn_orient_matrix_UB_13      -0.0052035000
_diffrn_orient_matrix_UB_21      -0.0104962000
_diffrn_orient_matrix_UB_22      -0.0684716000
_diffrn_orient_matrix_UB_23      0.0149716000
_diffrn_orient_matrix_UB_31      -0.0197855000
_diffrn_orient_matrix_UB_32      -0.0234882000
_diffrn_orient_matrix_UB_33      -0.0365769000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52870
_diffrn_reflns_theta_full        28.6995
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         3.63
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.3493
_exptl_crystal_description       block
_exptl_crystal_F_000             1136.8518
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.194
_refine_diff_density_max         0.3315
_refine_diff_density_min         -0.3725
_refine_diff_density_rms         0.0455
_refine_ls_d_res_high            0.7400
_refine_ls_d_res_low             5.6113
_refine_ls_goodness_of_fit_ref   1.0336
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     369
_refine_ls_number_reflns         6883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0336
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.9444P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0938
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              22
_reflns_limit_h_min              -22
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                6182
_reflns_number_total             6883
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c7tc01594a1.cif
_cod_data_source_block           TCPO
_cod_original_cell_volume        2685.57(12)
_cod_database_code               7236791
_chemical_oxdiff_formula         'C36 H24 N3 P O'
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C35(H35), C14(H14), C2(H2), C11(H11), C15(H15), C26(H26), C17(H17), C27(H27),
 C23(H23), C22(H22), C20(H20), C3(H3), C9(H9), C5(H5), C28(H28), C32(H32),
 C34(H34), C21(H21), C29(H29), C10(H10), C33(H33), C4(H4), C8(H8), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.085
_oxdiff_exptl_absorpt_empirical_full_min 0.947