Tuning the fluorescence based on the combination of TICT and AIE emission of a tetraphenylethylene with D–π–A structure
Zhang, Mengxing; Li, Jiale; Yu, Lirong; Wang, Xi; Bai, Ming; RSC Advances 10 (2020) 14520–14524; doi:10.1039/D0RA00107D

data_7240294
_publ_section_title
;
 Tuning the fluorescence based on the combination of TICT and AIE emission
 of a tetraphenylethylene with D--\p--A structure
;
_journal_issue                   25
_journal_name_full               'RSC Advances'
_journal_page_first              14520
_journal_page_last               14524
_journal_paper_doi               10.1039/D0RA00107D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C30 H22 N2 O2'
_chemical_formula_sum            'C30 H22 N2 O2'
_chemical_formula_weight         442.49
_chemical_name_systematic        180618a
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-11-26
_audit_creation_method
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
;
2019-11-26 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.6368(13)
_cell_length_b                   15.6248(16)
_cell_length_c                   16.1815(18)
_cell_measurement_reflns_used    746
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.5540
_cell_measurement_theta_min      3.9296
_cell_volume                     2436.5(5)
_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
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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_computing_data_reduction
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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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.586
_diffrn_measured_fraction_theta_max 0.587
_diffrn_measurement_details
;
  1 omega  -11.00   38.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5582    0.0000 -180.0000 49

  2 omega  -94.00  -25.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -      -33.5582    0.0000 -180.0000 69

  3 omega   44.00  107.00   1.0000    9.0000
omega____ theta____ kappa____ phi______ frames
    -       33.5582 -150.0000  -53.0000 63

  4 omega  100.00  148.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       99.6325  111.0000   90.0000 48

  5 omega   41.00   91.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       99.6325  -25.0000  120.0000 50

  6 omega   31.00   92.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       99.6325  -50.0000   90.0000 61
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0690534000
_diffrn_orient_matrix_UB_12      -0.0846453000
_diffrn_orient_matrix_UB_13      -0.0269540000
_diffrn_orient_matrix_UB_21      -0.1300249000
_diffrn_orient_matrix_UB_22      -0.0494941000
_diffrn_orient_matrix_UB_23      0.0272001000
_diffrn_orient_matrix_UB_31      -0.0619592000
_diffrn_orient_matrix_UB_32      0.0106171000
_diffrn_orient_matrix_UB_33      -0.0872205000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.586
_diffrn_reflns_Laue_measured_fraction_max 0.587
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3222
_diffrn_reflns_point_group_measured_fraction_full 0.586
_diffrn_reflns_point_group_measured_fraction_max 0.587
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.669
_diffrn_reflns_theta_min         3.933
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76965
_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            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         2593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.1773
_refine_ls_R_factor_gt           0.1260
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3479
_refine_ls_wR_factor_ref         0.4183
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1345
_reflns_number_total             2593
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra00107d2.cif
_cod_data_source_block           180618a
_cod_depositor_comments          'Adding full bibliography for 7240294.cif.'
_cod_database_code               7240294
_shelxl_version_number           2013-2
_reflns_odcompleteness_completeness 61.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C4(H4), C8(H8), C10(H10), C12(H12), C13(H13), C0AA(H0AA),
 C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C30(H30)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              65854
_olex2_date_sample_data_collection 2008-08-26
_olex2_submission_special_instructions 'No special instructions were received'