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_7237829
_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            'C39 H24 N2 O'
_chemical_formula_weight         536.60
_chemical_name_systematic        TPEIC
_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
_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                84.03(9)
_cell_angle_beta                 89.02(15)
_cell_angle_gamma                73.63(17)
_cell_formula_units_Z            2
_cell_length_a                   5.87(2)
_cell_length_b                   10.236(18)
_cell_length_c                   25.27(5)
_cell_measurement_reflns_used    8572
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.082
_cell_measurement_theta_min      3.517
_cell_volume                     1449(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\w and \f scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.1075
_diffrn_reflns_Laue_measured_fraction_full 0.886
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8572
_diffrn_reflns_point_group_measured_fraction_full 0.886
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_theta_full        67.082
_diffrn_reflns_theta_max         67.082
_diffrn_reflns_theta_min         3.517
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.955
_exptl_transmission_factor_min   0.724
_refine_diff_density_max         1.553
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.293
_refine_ls_extinction_coef       1152(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4562
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.3205
_refine_ls_R_factor_gt           0.3111
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.8000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.6596
_refine_ls_wR_factor_ref         0.6943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3397
_reflns_number_total             4562
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01772k2.cif
_cod_data_source_block           z
_cod_original_cell_volume        1448(6)
_cod_database_code               7237829
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.724
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              84927