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_7061429
_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_absolute_configuration rmad
_chemical_formula_moiety         'C61 H67 N5 O2 S, C4 H8 O'
_chemical_formula_sum            'C65 H75 N5 O3 S'
_chemical_formula_weight         1006.36
_chemical_name_common            TDCH
_chemical_name_systematic
'(8S,9R,10R,13R,14R)-10,13-dimethyl-17-((R)-6-methylheptan-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl (4-((Z)-1-cyano-2-(7-(4-(diphenylamino)phenyl)benzo[c][1,2,5]thiadiazol-4-yl)vinyl)phenyl)carbamate'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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             2021-11-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-02-08 deposited with the CCDC.	2022-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                77.0490(10)
_cell_angle_beta                 79.9500(10)
_cell_angle_gamma                89.7300(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1099(2)
_cell_length_b                   12.6710(3)
_cell_length_c                   22.5816(5)
_cell_measurement_reflns_used    9282
_cell_measurement_temperature    150
_cell_measurement_theta_max      74.513
_cell_measurement_theta_min      3.582
_cell_volume                     2774.13(11)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            100088
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.666
_diffrn_reflns_theta_min         2.040
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.911
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1376 before and 0.0616 after correction. The Ratio of minimum to maximum transmission is 0.8835. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: tetrahydrofuran'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.002
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 8501 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.029(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1352
_refine_ls_number_reflns         21184
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0654P)^2^+0.9681P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1228
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    0.903
_reflns_Friedel_fraction_max     0.870
_reflns_number_gt                19834
_reflns_number_total             21184
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00901c2.cif
_cod_data_source_block           1_0m
_cod_depositor_comments
'Adding full bibliography for 7061428--7061429.cif.'
_cod_database_code               7061429
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.956
_shelx_estimated_absorpt_t_min   0.899
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C64) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Others
 Fixed Sof: H65C(0.5) H65D(0.5) H65A(0.5) H65B(0.5) H63C(0.5) H63D(0.5)
 H63A(0.5) H63B(0.5) C64(0.5) H64A(0.5) H64B(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5)
4.a Ternary CH refined with riding coordinates:
 C118(H118), C123(H123), C113(H113), C35(H35), C45(H45), C114(H114),
 C104(H104), C44(H44), C46(H46), C121(H121), C49(H49), C54(H54), C128(H128),
 C58(H58)
4.b Secondary CH2 refined with riding coordinates:
 C120(H12A,H12B), C119(H11A,H11B), C105(H10A,H10B), C40(H40A,H40B), C109(H10C,
 H10D), C116(H11C,H11D), C115(H11E,H11F), C112(H11G,H11H), C124(H12C,H12D),
 C43(H43A,H43B), C47(H47A,H47B), C39(H39A,H39B), C106(H10E,H10F), C52(H52A,
 H52B), C51(H51A,H51B), C36(H36A,H36B), C48(H48A,H48B), C56(H56A,H56B),
 C127(H12K,H12L), C126(H12M,H12N), C65(H65C,H65D), C65(H65A,H65B), C69(H69A,
 H69B), C67(H67A,H67B), C55(H55A,H55B), C66(H66A,H66B), C68(H68A,H68B),
 C62(H62A,H62B), C57(H57A,H57B), C63(H63C,H63D), C63(H63A,H63B), C64(H64A,H64B),
  C0AA(H0AA,H0AB)
4.c Aromatic/amide H refined with riding coordinates:
 N9(H9A), C111(H111), N2(H2), C81(H81), C15(H15), C33(H33), C12(H12), C92(H92),
  C99(H99), C8(H8), C71(H71), C93(H93), C14(H14), C83(H83), C72(H72), C23(H23),
 C32(H32), C84(H84), C94(H94), C24(H24), C4(H4), C17(H17), C98(H98), C6(H6),
 C25(H25), C42(H42), C5(H5), C3(H3), C86(H86), C75(H75), C87(H87), C80(H80),
 C10(H10), C29(H29), C18(H18), C74(H74), C11(H11), C101(H101), C77(H77),
 C73(H73), C30(H30), C2(H2A), C9(H9), C78(H78), C102(H102), C79(H79)
4.d Idealised Me refined as rotating group:
 C110(H11I,H11J,H11K), C122(H12E,H12F,H12G), C125(H12H,H12I,H12J), C61(H61A,
 H61B,H61C), C53(H53A,H53B,H53C), C41(H41A,H41B,H41C), C60(H60A,H60B,H60C),
 C59(H59A,H59B,H59C), C129(H12O,H12P,H12Q), C130(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'