Construction of a pyrene based AIEgen for ratiometric detection of trace water in organic solvents
Liu, Minglun; Zheng, Xiaoxue; Zhang, Min; Yao, Shankun; Zhang, Pan; Liang, Lili; Chen, Yuncong; Chemical Communications  (2026) –; doi:10.1039/D5CC05316A

data_7135334
_publ_section_title
;
 Construction of a pyrene based AIEgen for ratiometric detection of trace
 water in organic solvents
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D5CC05316A
_journal_year                    2026
_chemical_formula_sum            'C42 H25 N3 S'
_chemical_formula_weight         603.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-09-13 deposited with the CCDC.	2025-12-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.873(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.659(2)
_cell_length_b                   19.2095(18)
_cell_length_c                   7.3318(7)
_cell_measurement_reflns_used    6647
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      53.82
_cell_measurement_theta_min      2.69
_cell_volume                     3021.7(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0836
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            21144
_diffrn_reflns_point_group_measured_fraction_full 0.745
_diffrn_reflns_point_group_measured_fraction_max 0.745
_diffrn_reflns_theta_full        52.991
_diffrn_reflns_theta_max         52.991
_diffrn_reflns_theta_min         2.001
_exptl_absorpt_coefficient_mu    0.799
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.233
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details
;
 Flack x determined using 1574 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     830
_refine_ls_number_reflns         7961
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.1031
_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^)+25.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2437
_refine_ls_wR_factor_ref         0.2566
_reflns_Friedel_coverage         0.498
_reflns_Friedel_fraction_full    0.497
_reflns_Friedel_fraction_max     0.497
_reflns_number_gt                6149
_reflns_number_total             7961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc05316a2.cif
_cod_data_source_block           1_a
_cod_original_cell_volume        3021.8(5)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7135334
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.876
_shelx_estimated_absorpt_t_max   0.917
_shelx_res_checksum              97549
_shelx_hkl_checksum              62606