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_7063819
_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         'C42 H30 N10 S2 Zn, 2(Cl O4), C H2 Cl2, C H4 O'
_chemical_formula_sum            'C44 H36 Cl4 N10 O9 S2 Zn'
_chemical_formula_weight         1120.12
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_date             2025-05-07T17:58:00-00:00
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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                64.496(2)
_cell_formula_units_Z            2
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_computing_cell_refinement       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
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_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, V2021)'
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_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 0.982
_diffrn_measured_fraction_theta_max 0.964
_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_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            44155
_diffrn_reflns_point_group_measured_fraction_full 0.982
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_exptl_absorpt_coefficient_mu    4.113
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.30953
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_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       prism
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.119
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9750
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+1.4622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1325
_reflns_Friedel_coverage         0
_reflns_number_gt                9032
_reflns_number_total             9750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj01420d2.cif
_cod_data_source_block           YO99
_cod_depositor_comments
'Adding full bibliography for 7063819--7063820.cif.'
_cod_database_code               7063819
_shelx_shelxl_version_number     2019/3
_shelx_res_checksum              77383
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