Investigating the structure‒fluorescence properties of tetraphenylethylene fused imidazole AIEgens: reversible mechanofluorochromism and polymer matrix controlled fluorescence tuning
Nagarasu, Palaniyappan; Kundu, Anu; Thiruvenkatam, Vijay; Raghavaiah, Pallepogu; Anthony, Savarimuthu Philip; Madhu, Vedichi; CrystEngComm 23 (2021) 5403–5410; doi:10.1039/D1CE00561H

data_7243112
_publ_section_title
;
 Investigating the structure--fluorescence properties of
 tetraphenylethylene fused imidazole AIEgens: reversible
 mechanofluorochromism and polymer matrix controlled fluorescence tuning
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5403
_journal_page_last               5410
_journal_paper_doi               10.1039/D1CE00561H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C47 H34 N2'
_chemical_formula_sum            'C47 H34 N2'
_chemical_formula_weight         626.76
_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             2020-03-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-04 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                100.913(3)
_cell_angle_beta                 91.886(4)
_cell_angle_gamma                113.365(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3970(14)
_cell_length_b                   10.5684(15)
_cell_length_c                   19.829(3)
_cell_measurement_reflns_used    2442
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.65
_cell_measurement_theta_min      2.38
_cell_volume                     1762.3(5)
_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      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1850
_diffrn_reflns_av_unetI/netI     0.1775
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36182
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.107
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'color less'
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.2186
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0696P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.2475
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3166
_reflns_number_total             8792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00561h2.cif
_cod_data_source_block           vjtpeba_0m_a
_cod_depositor_comments
'Adding full bibliography for 7243111--7243113.cif.'
_cod_database_code               7243112
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.981
_shelx_estimated_absorpt_t_min   0.972
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C25(H25), C26(H26), C31(H31), C32(H32), C33(H33), C34(H34),
 C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44),
  C45(H45), C46(H46), C47(H47)
;
_shelx_res_checksum              81589
_shelx_hkl_checksum              25055
_olex2_submission_special_instructions 'No special instructions were received'