AIE -active TPA modified Schiff base for successive sensing of Cu<sup>2+</sup> and His <i>via</i> an on-off-on method and its application in bioimaging.
Wang, Dan; Shao, Tian-Fen; Ding, Wei-Hua; Li, Shao-Jie; Yao, Qi; Cao, Wei; Wang, Zheng; Ma, Yangmin; Dalton transactions (Cambridge, England : 2003) 52 (2023) 434–443; doi:10.1039/d2dt03457c

data_7711869
_publ_section_title
;
 AIE -active TPA modified Schiff base for successive sensing of
 Cu<sup>2+</sup> and His <i>via</i> an on-off-on method and its
 application in bioimaging.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              434
_journal_page_last               443
_journal_paper_doi               10.1039/d2dt03457c
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C60 H44 N6 O2 Zn'
_chemical_formula_sum            'C60 H44 N6 O2 Zn'
_chemical_formula_weight         946.38
_chemical_name_systematic        ZnL2
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-08-25
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-10-09 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                85.024(2)
_cell_angle_beta                 72.211(2)
_cell_angle_gamma                74.526(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9862(10)
_cell_length_b                   14.4619(13)
_cell_length_c                   15.5093(13)
_cell_measurement_reflns_used    9179
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.61
_cell_volume                     2467.1(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18149
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.628
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6745
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0594 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.9045.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         8416
_refine_ls_number_restraints     87
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0422P)^2^+2.7127P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1340
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6851
_reflns_number_total             8416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03457c2.cif
_cod_data_source_block           mo_211011a_0m
_cod_depositor_comments
'Adding full bibliography for 7711868--7711869.cif.'
_cod_database_code               7711869
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C22-C26 \\sim C22-C26A
 with sigma of 0.02
 C30-C27 \\sim C30A-C27A
 with sigma of 0.04
 C26-C30 \\sim C26A-C30A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 N3-C27 \\sim N3A-C27A
 with sigma of 0.04
 C30-C29 \\sim C30A-C29A
 with sigma of 0.02
 N3-C29 \\sim N3A-C29A
 with sigma of 0.02
 N3-C28 \\sim N3A-C28A
 with sigma of 0.02
 C30-N3 \\sim C30A-N3A
 with sigma of 0.04
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C29-C28 \\sim C29A-C28A
 with sigma of 0.04
 C22-C30 \\sim C22-C30A
 with sigma of 0.04
 C22-C27 \\sim C22-C27A
 with sigma of 0.04
 C26-C29 \\sim C26A-C29A
 with sigma of 0.04
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C26) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C29)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C30A) \\sim Ueq,
Uanis(C29A) \\sim Ueq, Uanis(N3A) \\sim Ueq, Uanis(C28A) \\sim Ueq, Uanis(C27A)
\\sim Ueq, Uanis(C26A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(C26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=
 Sof(C30A)=Sof(H30A)=Sof(N3A)=1-FVAR(1)
 Sof(C26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=
 Sof(H30)=Sof(N3)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C21(H21), C23(H23),
  C24(H24), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C44(H44), C45(H45), C47(H47), C48(H48),
  C49(H49), C52(H52), C53(H53), C55(H55), C57(H57), C58(H58), C59(H59),
 C60(H60), C27(H27), C28(H28), C29(H29), C30(H30), C27A(H27A), C28A(H28A),
 C29A(H29A), C30A(H30A)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              56826
_shelx_hkl_checksum              4945
_shelx_fab_checksum              61066
_olex2_submission_special_instructions 'No special instructions were received'