A convenient route to a vinylogous dicyano aryl based AIEgen with switchable mechanochromic luminescence properties.
Ghosh, Saurajit; Bhambri, Himanshi; Singh, Ajeet Kumar; Mandal, Sanjay K.; Roy, Lisa; Addy, Partha Sarathi; Chemical communications (Cambridge, England) 59 (2023) 4463–4466; doi:10.1039/d3cc00057e

data_7131391
_publ_section_title
;
 A convenient route to a vinylogous dicyano aryl based AIEgen with
 switchable mechanochromic luminescence properties.
;
_journal_issue                   30
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4463
_journal_page_last               4466
_journal_paper_doi               10.1039/d3cc00057e
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C23 H14 N4, 1.25(C H4 O)'
_chemical_formula_sum            'C24.25 H19 N4 O1.25'
_chemical_formula_weight         386.43
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX3 v2018.7-2'
_audit_update_record
;
2023-02-23 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.868(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9540(15)
_cell_length_b                   27.051(4)
_cell_length_c                   7.6877(12)
_cell_measurement_reflns_used    9418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.74
_cell_measurement_theta_min      4.76
_cell_volume                     2059.2(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v2018.7-2'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            29626
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.734
_diffrn_reflns_theta_max         66.734
_diffrn_reflns_theta_min         4.465
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1484 before and 0.1160 after correction.
The Ratio of minimum to maximum transmission is 0.7643.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       rod
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         3638
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0896P)^2^+0.4761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1483
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3253
_reflns_number_total             3638
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc00057e2.cif
_cod_data_source_block           bidcpv
_cod_depositor_comments
'Adding full bibliography for 7131390--7131391.cif.'
_cod_database_code               7131391
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Rigid bond restraints
 O1A, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 C25, O1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1A, C24
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: H1(0.5) H2(0.5) O1A(0.5) H1A(0.5) C24(0.5) H24A(0.5) H24B(0.5)
 H24C(0.5) O1C(0.5) H1C(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C25(0.25)
 H25A(0.25) H25B(0.25) H25C(0.25) O1B(0.25) H1B(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C4(H4), C5(H5), C7(H7), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
6.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C25(H25A,H25B,H25C)
6.c Idealised tetrahedral OH refined as rotating group:
 O1A(H1A), O1C(H1C), O1B(H1B)
;
_shelx_res_checksum              20161
_shelx_hkl_checksum              40312
_olex2_submission_special_instructions 'No special instructions were received'