Red to near-infrared piezochromism from AIE-active luminophores: isolated dimers facilitating a wide-range redshift
Lv, Long; Ye, Lijie; Cao, Feng; Yang, Shengchen; Song, Qingbao; Zou, Bo; Wang, Kai; Lv, Chunyan; Zhang, Cheng; Zhang, Yujian; New Journal of Chemistry 46 (2022) 7741–7747; doi:10.1039/D2NJ00901C

data_7061428
_publ_section_title
;
 Red to near-infrared piezochromism from AIE-active luminophores: isolated
 dimers facilitating a wide-range redshift
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7741
_journal_page_last               7747
_journal_paper_doi               10.1039/D2NJ00901C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C37 H29 N5 O2 S'
_chemical_formula_sum            'C37 H29 N5 O2 S'
_chemical_formula_weight         607.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-07 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.060(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.881(3)
_cell_length_b                   7.8734(9)
_cell_length_c                   35.026(4)
_cell_measurement_reflns_used    9142
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.328
_cell_measurement_theta_min      2.388
_cell_volume                     6146.8(13)
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            33204
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.406
_diffrn_reflns_theta_min         2.388
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1198 before and 0.0554 after correction. The Ratio of minimum to maximum transmission is 0.9313. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
_exptl_crystal_F_000             2544
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
TITL zz_a.res in C2/c
CELL   22.8810    7.8734   35.0260     90.00    103.06     90.00
SPGR C2/c
C101 0.890 0.417 0.137 !       3.00 eA-3
Q102 0.898 0.362 0.150 !       2.93 eA-3
;
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     466
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0640P)^2^+5.9854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4490
_reflns_number_total             6271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00901c2.cif
_cod_data_source_block           zz_sq
_cod_depositor_comments
'Adding full bibliography for 7061428--7061429.cif.'
_cod_original_cell_volume        6146.6(13)
_cod_database_code               7061428
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.993
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C36) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H35(0.5) H35A(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5) C37(0.5)
 H37A(0.5) H37B(0.5) H37C(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C38(0.5)
 H38A(0.5) H38B(0.5) H38C(0.5)
5.a Ternary CH refined with riding coordinates:
 C35(H35), C35(H35A)
5.b Aromatic/amide H refined with riding coordinates:
 N5(H5), C14(H14), C18(H18), C24(H24), C33(H33), C15(H15), C32(H32), C23(H23),
 C25(H25), C17(H17), C29(H29), C2(H2), C30(H30), C3(H3), C6(H6), C12(H12),
 C4(H4), C5(H5A), C8(H8), C11(H11), C9(H9), C10(H10)
5.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C38(H38A,H38B,
 H38C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'