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_7237828
_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            'C45 H28 N2 O'
_chemical_formula_weight         612.69
_chemical_name_systematic        TPEPhIC
_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                90.857(3)
_cell_angle_beta                 94.538(3)
_cell_angle_gamma                100.500(3)
_cell_formula_units_Z            2
_cell_length_a                   10.4273(10)
_cell_length_b                   10.6290(10)
_cell_length_c                   15.8336(15)
_cell_measurement_reflns_used    5805
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.63
_cell_measurement_theta_min      2.28
_cell_volume                     1719.3(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15813
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.851
_diffrn_reflns_theta_max         24.851
_diffrn_reflns_theta_min         1.949
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.184
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             640
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5907
_refine_ls_number_restraints     243
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1084
_refine_ls_R_factor_gt           0.0871
_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^)+(0.1422P)^2^+0.9954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2624
_refine_ls_wR_factor_ref         0.2807
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4211
_reflns_number_total             5907
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc01772k2.cif
_cod_data_source_block           1
_cod_database_code               7237828
_shelx_shelxl_version_number     2014/7
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              49810