Tetraphenylpyrazine decorated 1,3-di(9H-carbazol-9-yl)benzene (mCP): a new AIE-active host with enhanced performance in organic light-emitting diodes
Guo, Jiali; Pan, Lingxiang; Song, Bo; Gu, Jiabao; Zeng, Jiajie; Xu, Xiaotian; Wu, Haozhong; Zhao, Zujin; Wang, Zhiming; Qin, Anjun; Tang, Ben Zhong; Journal of Materials Chemistry C 7 (2019) 11160–; doi:10.1039/C9TC02748C

data_7237901
_publ_section_title
;
 Tetraphenylpyrazine decorated 1,3-di(9H-carbazol-9-yl)benzene (mCP): a
 new AIE-active host with enhanced performance in organic light-emitting
 diodes
;
_journal_issue                   36
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11160
_journal_paper_doi               10.1039/C9TC02748C
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C58 H38 N4'
_chemical_formula_sum            'C58 H38 N4'
_chemical_formula_weight         790.92
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-12-19 deposited with the CCDC.	2019-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                70.062(6)
_cell_angle_beta                 75.532(6)
_cell_angle_gamma                78.116(6)
_cell_formula_units_Z            2
_cell_length_a                   10.9309(8)
_cell_length_b                   12.5803(8)
_cell_length_c                   17.3146(13)
_cell_measurement_reflns_used    3325
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4481
_cell_measurement_theta_min      3.4591
_cell_volume                     2148.2(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_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      293.15
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -79.00   10.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6246  -38.0000 -150.0000 89

  2 omega  -36.00   54.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6246   77.0000  150.0000 90

  3 omega  -79.00   22.00   1.0000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.6246  -77.0000   30.0000 101
;
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0528948000
_diffrn_orient_matrix_UB_12      -0.0019968000
_diffrn_orient_matrix_UB_13      0.0337193000
_diffrn_orient_matrix_UB_21      -0.0373160000
_diffrn_orient_matrix_UB_22      -0.0134677000
_diffrn_orient_matrix_UB_23      -0.0226767000
_diffrn_orient_matrix_UB_31      0.0195192000
_diffrn_orient_matrix_UB_32      -0.0589599000
_diffrn_orient_matrix_UB_33      0.0179730000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13626
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         3.466
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.182
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0557P)^2^+0.0768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5343
_reflns_number_total             7840
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc02748c2.cif
_cod_data_source_block           180511_tpp_ph2c
_cod_database_code               7237901
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'c h n'
_shelx_estimated_absorpt_t_max   0.977
_shelx_estimated_absorpt_t_min   0.966
_reflns_odcompleteness_completeness 99.62
_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), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C27(H27), C28(H28), C30(H30), C32(H32), C34(H34), C36(H36),
 C37(H37), C38(H38), C39(H39), C43(H43), C44(H44), C45(H45), C46(H46), C48(H48),
  C49(H49), C50(H50), C51(H51), C55(H55), C56(H56), C57(H57), C58(H58)
;
_shelx_res_checksum              65948
_olex2_submission_special_instructions 'No special instructions were received'