Donor–acceptor type aggregation-induced emission luminophores based on the 1,1-dicyanomethylene-3-indanone unit for bridge-dependent reversible mechanochromism and light-up biosensing of hypochlorites
Yu, Hai-Xia; Zhi, Junge; Shen, Tianjiao; Ding, Weilu; Zhang, Xiaoling; Wang, Jin-Liang; Journal of Materials Chemistry C 7 (2019) 8888–; doi:10.1039/C9TC01772K

data_7237830
_publ_section_title
;
 Donor--acceptor type aggregation-induced emission luminophores based on
 the 1,1-dicyanomethylene-3-indanone unit for bridge-dependent reversible
 mechanochromism and light-up biosensing of hypochlorites
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              8888
_journal_paper_doi               10.1039/C9TC01772K
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C44 H28 Cl2 N2 O S'
_chemical_formula_weight         703.64
_chemical_name_systematic        TPEThIC
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-12-31 deposited with the CCDC.	2019-06-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.610(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1544(4)
_cell_length_b                   8.7132(3)
_cell_length_c                   33.3446(11)
_cell_measurement_reflns_used    27922
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      65.228
_cell_measurement_theta_min      2.63
_cell_volume                     3527.7(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'w adn phi scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            27922
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        65.228
_diffrn_reflns_theta_max         65.228
_diffrn_reflns_theta_min         2.653
_diffrn_source                   'micro focus sealed tube'
_exptl_absorpt_coefficient_mu    2.503
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.630
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.788
_exptl_transmission_factor_min   0.302
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0574
_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^)+(0.0951P)^2^+3.0355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5228
_reflns_number_total             6011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01772k2.cif
_cod_data_source_block           A
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7237830
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.302
_shelx_estimated_absorpt_t_max   0.788
_shelx_res_checksum              34857