Novel phenanthroimidazole-based blue AIEgens: reversible mechanochromism, bipolar transporting properties, and electroluminescence
Wang, Zhong-Yi; Zhao, Jue-Wen; Li, Peng; Feng, Tong; Wang, Wen-Jian; Tao, Si-Lu; Tong, Qing-Xiao; New Journal of Chemistry 42 (2018) 8924–; doi:10.1039/C8NJ01006D

data_7057372
_publ_section_title
;
 Novel phenanthroimidazole-based blue AIEgens: reversible mechanochromism,
 bipolar transporting properties, and electroluminescence
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8924
_journal_paper_doi               10.1039/C8NJ01006D
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C68 H44 N4'
_chemical_formula_sum            'C68 H44 N4'
_chemical_formula_weight         917.07
_chemical_name_systematic        2PPI-TPE
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1z1j9v
_audit_creation_date             2018-01-22
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-23 deposited with the CCDC.
2018-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                103.5840(14)
_cell_angle_beta                 104.8340(14)
_cell_angle_gamma                91.8775(14)
_cell_formula_units_Z            2
_cell_length_a                   9.53878(16)
_cell_length_b                   16.8070(3)
_cell_length_c                   18.0235(3)
_cell_measurement_reflns_used    13692
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      73.7310
_cell_measurement_theta_min      4.2600
_cell_volume                     2701.76(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.963
_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     30.00  85.00   0.50    0.50    --    0.00  38.00 120.00  110
  2  \w      5.00  44.00   0.50    0.50    --    0.00  57.00 -60.00   78
  3  \w     11.00  82.00   0.50    0.50    --    0.00  57.00-180.00  142
  4  \w      8.00 125.00   0.50    1.05    --   96.50 -61.00 -30.00  234
  5  \w     93.00 123.00   0.50    1.05    --   96.50 -82.00-150.00   60
  6  \w     73.00  99.00   0.50    1.05    --   96.50 -82.00-120.00   52
  7  \w     65.00 127.00   0.50    1.05    --   96.50 -82.00  60.00  124
  8  \w     85.00 121.00   0.50    1.05    --   96.50 -82.00 120.00   72
  9  \w     57.00 132.00   0.50    1.05    --   96.50 -82.00 150.00  150
 10  \w     64.00 185.00   0.50    1.05    --   96.50  30.00  60.00  242
 11  \w     99.00 185.00   0.50    1.05    --   96.50  30.00  30.00  172
 12  \w     73.00 157.00   0.50    1.05    --   96.50  61.00 -90.00  168
 13  \w     64.00 127.00   0.50    1.05    --   96.50  30.00-150.00  126
 14  \w     44.00  92.00   0.50    1.05    --   96.50 -30.00-150.00   96
 15  \w     23.00  78.00   0.50    1.05    --   96.50 -82.00-150.00  110
 16  \w     34.00 104.00   0.50    1.05    --   96.50 -82.00 -60.00  140
 17  \w     14.00  74.00   0.50    1.05    --   96.50 -82.00 120.00  120
 18  \w     12.00 114.00   0.50    1.05    --   96.50 -45.00  90.00  204
 19  \w      8.00 131.00   0.50    1.05    --   96.50 -82.00 -30.00  246
 20  \w    -27.00   4.00   0.50    0.50    --    0.00  57.00-180.00   62
 21  \w    -30.00   5.00   0.50    0.50    --    0.00  38.00 120.00   70
 22  \w    -89.00  21.00   0.50    0.50    --    0.00 -77.00 120.00  220
;
_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      -0.0977475000
_diffrn_orient_matrix_UB_12      -0.0796051000
_diffrn_orient_matrix_UB_13      -0.0130085000
_diffrn_orient_matrix_UB_21      0.1306633000
_diffrn_orient_matrix_UB_22      -0.0365907000
_diffrn_orient_matrix_UB_23      0.0457321000
_diffrn_orient_matrix_UB_31      -0.0395164000
_diffrn_orient_matrix_UB_32      0.0361164000
_diffrn_orient_matrix_UB_33      0.0780196000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31204
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.914
_diffrn_reflns_theta_min         4.226
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.026
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         10693
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0529P)^2^+0.1965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8559
_reflns_number_total             10693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01006d2.cif
_cod_data_source_block           170406a_sq
_cod_depositor_comments          'Adding full bibliography for 7057372.cif.'
_cod_original_cell_volume        2701.75(8)
_cod_database_code               7057372
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C17(H17),
 C18(H18), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C46(H46), C47(H47), C52(H52),
  C53(H53), C54(H54), C55(H55), C58(H58), C59(H59), C60(H60), C61(H61),
 C64(H64), C65(H65), C66(H66), C67(H67), C68(H68)
;
_shelx_res_checksum              87053
_shelx_fab_checksum              70844
_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 1.277
_oxdiff_exptl_absorpt_empirical_full_min 0.835