Exploring the gelation and AIE properties of a tripodal acylhydrazone-based probe: turn-on Zn(II) sensing in HEPES buffer.
Moral, Rubi; Das, Gopal; Soft matter 20 (2024) 7668–7677; doi:10.1039/d4sm00787e

data_1572543
_publ_section_title
;
 Exploring the gelation and AIE properties of a tripodal
 acylhydrazone-based probe: turn-on Zn(II) sensing in HEPES buffer.
;
_journal_issue                   38
_journal_name_full               'Soft matter'
_journal_page_first              7668
_journal_page_last               7677
_journal_paper_doi               10.1039/d4sm00787e
_journal_volume                  20
_journal_year                    2024
_chemical_formula_sum            'C39 H29 N9 O4'
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_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2024-06-18 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
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_cell_angle_gamma                94.038(4)
_cell_formula_units_Z            2
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_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      23.20
_cell_measurement_theta_min      2.20
_cell_volume                     1648.3(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0536
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38298
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.007
_exptl_absorpt_coefficient_mu    0.094
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         5791
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0824
_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^)+(0.1412P)^2^+1.4914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2168
_refine_ls_wR_factor_ref         0.2981
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3398
_reflns_number_total             5791
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sm00787e2.cif
_cod_data_source_block           TRI_QUI
_cod_depositor_comments          'Adding full bibliography for 1572543.cif.'
_cod_database_code               1572543
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              55445
_shelx_hkl_checksum              53208