Unraveling AIE in zinc(ii) coordination complexes: role of ligand structure and mechanistic insights
Oleksii, Y.; Cheret, Y.; Allain, M.; Brosseau, A.; Haacke, S.; El-Ghayoury, A.; New Journal of Chemistry 49 (2025) 10089–10101; doi:10.1039/D5NJ01420D

data_7063820
_publ_section_title
;
 Unraveling AIE in zinc(ii) coordination complexes: role of ligand
 structure and mechanistic insights
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10089
_journal_page_last               10101
_journal_paper_doi               10.1039/D5NJ01420D
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C38 H26 N10 S2 Zn, 2(Cl O4), 2(C H4 O)'
_chemical_formula_sum            'C40 H34 Cl2 N10 O10 S2 Zn'
_chemical_formula_weight         1015.16
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_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
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_audit_creation_date             2025-04-23T15:29:05-00:00
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_audit_update_record
;
2025-05-12 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
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_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_theta_min      4.725
_cell_volume                     4240.6(3)
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_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2021)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
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_diffrn_reflns_limit_k_min       -9
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_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            4284
_diffrn_reflns_point_group_measured_fraction_full 0.98
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_exptl_absorpt_coefficient_mu    3.499
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_exptl_absorpt_correction_T_min  0.82283
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.44.96a (Rigaku Oxford Diffraction, 2025)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.59
_exptl_crystal_description       plate
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.049
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0451
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0931P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0
_reflns_number_gt                3957
_reflns_number_total             4284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01420d2.cif
_cod_data_source_block           yo-97e
_cod_depositor_comments
'Adding full bibliography for 7063819--7063820.cif.'
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7063820
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              53230