Aggregation-induced emission-active indium complex as fluorescent turn-off chemosensor for perfluoroalkyl substances
Baumeyer, Oliver; Wu, Andrew; Pandya, Aastha; Nelson, Peter; Hillesheim, Patrick C.; Zeller, Matthias; Carignan, Gia M.; Li, Jing; Ki, Daniel W.; Chemical Communications 61 (2025) 10170–10173; doi:10.1039/D5CC02424B

data_7134651
_publ_section_title
;
 Aggregation-induced emission-active indium complex as fluorescent
 turn-off chemosensor for perfluoroalkyl substances
;
_journal_issue                   55
_journal_name_full               'Chemical Communications'
_journal_page_first              10170
_journal_page_last               10173
_journal_paper_doi               10.1039/D5CC02424B
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C20 H18 Cl In N2 O3, H2 O'
_chemical_formula_sum            'C20 H20 Cl In N2 O4'
_chemical_formula_weight         502.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-04-25 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.088(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5529(5)
_cell_length_b                   7.6912(3)
_cell_length_c                   19.3672(8)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.2159
_cell_measurement_theta_min      3.0238
_cell_volume                     1939.74(13)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2020)'
_computing_data_collection       'Apex4 v2022.1-1 (Bruker, 2022)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2020)'
_computing_structure_refinement
;  
SHELXL-2018/3 (Sheldrick, 2015a, 2018), 
SHELXLE Rev1385 (H\"ubschle et al., 2011)
;
_computing_structure_solution    'SHELXT (Sheldrick, 2015b)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_detector_type
'PhotonII charge-integrating pixel array (CPAD)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three circle diffractometer'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            40878
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.212
_diffrn_reflns_theta_min         2.311
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.5653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         7410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0173P)^2^+0.7281P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6569
_reflns_number_total             7410
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02424b2.cif
_cod_data_source_block           OBI_45_0m
_cod_depositor_comments          'Adding full bibliography for 7134651.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7134651
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.665
_shelx_estimated_absorpt_t_max   0.819
_shelx_res_checksum              81032
_shelx_hkl_checksum              39638