Piezochromism of cyanostilbene derivatives: a small structural alteration makes a big photophysical difference
Zhu, Chenfei; Li, Chengjian; Wen, Li; Song, Qingbao; Wang, Kai; Lv, Chunyan; Zhang, Yujiang; New Journal of Chemistry 45 (2021) 12895–12901; doi:10.1039/D1NJ01945G

data_7060801
_publ_section_title
;
 Piezochromism of cyanostilbene derivatives: a small structural alteration
 makes a big photophysical difference
;
_journal_issue                   29
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12895
_journal_page_last               12901
_journal_paper_doi               10.1039/D1NJ01945G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C54 H46 N4 O2'
_chemical_formula_sum            'C54 H46 N4 O2'
_chemical_formula_weight         782.95
_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     dual
_audit_creation_date             2020-06-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-02 deposited with the CCDC.	2021-06-09 downloaded from the CCDC.
;
_cell_angle_alpha                106.265(2)
_cell_angle_beta                 99.813(2)
_cell_angle_gamma                97.972(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6640(5)
_cell_length_b                   9.9563(5)
_cell_length_c                   11.7006(6)
_cell_measurement_reflns_used    5173
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.414
_cell_measurement_theta_min      2.380
_cell_volume                     1044.05(9)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12011
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         2.181
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1306 before and 0.0630 after correction. The Ratio of minimum to maximum transmission is 0.7452. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             414
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane ?Dichloromethane'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4243
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0364P)^2^+0.4330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1184
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3300
_reflns_number_total             4243
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01945g2.cif
_cod_data_source_block           p0_0m
_cod_depositor_comments
'Adding full bibliography for 7060801--7060802.cif.'
_cod_database_code               7060801
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.979
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C26(H26A,H26B)
2.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C21(H21), C18(H18), C14(H14), C24(H24), C8(H8), C17(H17), C1(H1),
 C10(H10), C12(H12), C5(H5), C9(H9), C2(H2), C11(H11), C3(H3), C4(H4)
2.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'