Mercaptomethylphenyl-modified tetraphenylethene as a multifunctional luminophor: stimuli-responsive luminescence color switching and AIE-active chemdosimeter for sulfur mustard simulants
Wang, Hui; Wang, Dong-En; Guan, Jianping; Han, Xiang; Xue, Pengchong; Liu, Wenming; Yuan, Mao-Sen; Wang, Jinyi; Journal of Materials Chemistry C 5 (2017) 11565–; doi:10.1039/C7TC03524A

data_7236917
_publ_section_title
;
 Mercaptomethylphenyl-modified tetraphenylethene as a multifunctional
 luminophor: stimuli-responsive luminescence color switching and
 AIE-active chemdosimeter for sulfur mustard simulants
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11565
_journal_paper_doi               10.1039/C7TC03524A
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C54 H44 S4'
_chemical_formula_weight         821.13
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-04 deposited with the CCDC.
2017-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                69.320(4)
_cell_angle_beta                 82.894(5)
_cell_angle_gamma                71.470(4)
_cell_formula_units_Z            2
_cell_length_a                   11.2121(16)
_cell_length_b                   13.2318(18)
_cell_length_c                   16.716(2)
_cell_measurement_reflns_used    975
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.30
_cell_measurement_theta_min      2.48
_cell_volume                     2199.7(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.1307
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14659
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.649
_diffrn_reflns_theta_min         1.302
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       Block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8051
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1850
_refine_ls_R_factor_gt           0.0857
_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^)+(0.1402P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2246
_refine_ls_wR_factor_ref         0.2957
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3348
_reflns_number_total             8051
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc03524a2.cif
_cod_data_source_block           1_a
_cod_original_cell_volume        2199.6(5)
_cod_database_code               7236917
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.956
_shelx_res_checksum              94322
_shelx_hkl_checksum              96920