Trans/Cis-Stereoisomers of Triterpenoid-Substituted Tetraphenylethene: Aggregation-Induced Emission, Aggregate Morphology and Mechano-chromism
Yu, Xia; Meng, Yuzhang; Zhang, Hao; Guo, Junbo; Wang, Shixian; Li, Hui; Hu, Jun; Li, Min-Hui; Nanoscale  (2021) –; doi:10.1039/D1NR04353F

data_1564391
_publ_section_title
;
 &#x000D; Trans/Cis-Stereoisomers of Triterpenoid-Substituted
 Tetraphenylethene: Aggregation-Induced Emission, Aggregate Morphology and
 Mechano-chromism
;
_journal_name_full               Nanoscale
_journal_paper_doi               10.1039/D1NR04353F
_journal_year                    2021
_chemical_formula_sum            'C42 H52 O8 S2'
_chemical_formula_weight         748.95
_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_method           SHELXL-2014/7
_audit_update_record
;
2021-07-01 deposited with the CCDC.	2021-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                79.1620(10)
_cell_angle_beta                 86.8630(10)
_cell_angle_gamma                79.5770(10)
_cell_formula_units_Z            2
_cell_length_a                   9.33380(10)
_cell_length_b                   13.3779(2)
_cell_length_c                   16.4362(2)
_cell_measurement_reflns_used    25078
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      75.1040
_cell_measurement_theta_min      2.7390
_cell_volume                     1982.01(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47061
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         75.240
_diffrn_reflns_theta_min         2.738
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.597
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7879
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0705P)^2^+0.9312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1335
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7047
_reflns_number_total             7879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nr04353f2.cif
_cod_data_source_block           3
_cod_database_code               1564391
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              63133