<i>Anti</i> AIE single molecule fluorescent switches for detection of heavy metal ions.
Peng, Yi-Mei; Guan, Yu-Ming; Bai, Qixia; Chen, Gang; Lin, Wei-Quan; Pang, Jing-Xian; Xu, Wen-Bo; Wang, Pingshan; Xie, Ting-Zheng; Dalton transactions (Cambridge, England : 2003) 54 (2025) 8773–8777; doi:10.1039/d5dt00041f

data_7718142
_publ_section_title
;
 <i>Anti</i> AIE single molecule fluorescent switches for detection of
 heavy metal ions.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8773
_journal_page_last               8777
_journal_paper_doi               10.1039/d5dt00041f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C148 H106 N6 O2 Zn, 2(F6 P), 3(C2 H3 N)'
_chemical_formula_sum            'C154 H115 F12 N9 O2 P2 Zn'
_chemical_formula_weight         2478.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2025-01-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-03 deposited with the CCDC.	2025-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.105(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   56.299(3)
_cell_length_b                   9.2556(5)
_cell_length_c                   25.7870(14)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      52.83
_cell_measurement_theta_min      3.14
_cell_volume                     12771.8(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0929
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       68
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            105310
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.165
_diffrn_reflns_theta_min         2.874
_diffrn_source_current           3.0
_diffrn_source_power             0.20958
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6091
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1044 before and 0.0860 after correction.
The Ratio of minimum to maximum transmission is 0.8113.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       block
_exptl_crystal_F_000             5144
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         12203
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1123
_refine_ls_R_factor_gt           0.0828
_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^)+(0.1071P)^2^+41.3616P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2205
_refine_ls_wR_factor_ref         0.2446
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8511
_reflns_number_total             12203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00041f2.cif
_cod_data_source_block           zn
_cod_depositor_comments          'Adding full bibliography for 7718142.cif.'
_cod_original_cell_volume        12771.9(12)
_cod_database_code               7718142
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.912
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C29) = Uanis(C30) = Uanis(C31) = Uanis(C32) = Uanis(C33) = Uanis(C34)
3. Others
 Fixed Sof: H20A(0.5) H20(0.5) C21(0.5) H21(0.5) C22(0.5) H22(0.5) C23(0.5)
 H23(0.5) C24(0.5) H24(0.5) C27(0.5) H27(0.5) C26(0.5) H26(0.5) C28(0.5)
 H28(0.5) C25(0.5) H25(0.5) C9(0.5) C80(0.5) H80A(0.5) H80B(0.5) H80C(0.5)
 N14(0.5) C81(0.5) C10(0.5) C17(0.5) C18(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C39(H39), C47(H47), C50(H50), C3(H3), C53(H53), C56(H56), C6(H6), C57(H57),
 C38(H38), C43(H43), C36(H36), C20(H20A), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C37(H37), C42(H42), C46(H46), C54(H54), C45(H45), C67(H67),
  C78(H78), C73(H73), C68(H68), C79(H79), C75(H75), C71(H71), C76(H76),
 C60(H60), C77(H77), C64(H64), C70(H70), C69(H69), C61(H61), C74(H74), C62(H62),
  C12(H12), C16(H16), C15(H15), C63(H63), C13(H13), C14(H14), C28(H28),
 C25(H25), C32(H32), C30(H30), C31(H31), C33(H33), C34(H34), C7(H7), C35(H35)
4.b Fitted hexagon refined as free rotating group:
 C19(C20,C21,C22,C23,C24)
4.c Idealised Me refined as rotating group:
 C01Q(H01A,H01B,H01C), C82(H82A,H82B,H82C), C80(H80A,H80B,H80C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              66736
_shelx_hkl_checksum              87851
_shelx_fab_checksum              70693
_olex2_submission_special_instructions 'No special instructions were received'