The study of a novel high selectivity pyrenyl-based fluorescence probe with aggregation-induced emission characteristics for Fe<sup>3+</sup> detection designed by a structure modulation strategy.
Liu, Sen; Li, Jun; Hou, Tianjiao; Shen, Xuan; Analytical methods : advancing methods and applications 14 (2022) 5081–5090; doi:10.1039/d2ay01780f

data_1568038
_publ_section_title
;
 The study of a novel high selectivity pyrenyl-based fluorescence probe
 with aggregation-induced emission characteristics for Fe<sup>3+</sup>
 detection designed by a structure modulation strategy.
;
_journal_issue                   48
_journal_name_full
'Analytical methods : advancing methods and applications'
_journal_page_first              5081
_journal_page_last               5090
_journal_paper_doi               10.1039/d2ay01780f
_journal_volume                  14
_journal_year                    2022
_chemical_formula_moiety         'C22 H12 F3 N'
_chemical_formula_sum            'C22 H12 F3 N'
_chemical_formula_weight         347.33
_chemical_name_systematic        2-(pyren-1-yl)-5-(trifluoromethyl)pyridine
_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'
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Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-05-30 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0377
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_diffrn_reflns_limit_k_min       -7
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10777
_diffrn_reflns_point_group_measured_fraction_full 0.999
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
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_exptl_crystal_preparation       Luminescent
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_refine_diff_density_max         0.448
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_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2841
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_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0685P)^2^+0.8201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1598
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2082
_reflns_number_total             2841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ay01780f2.cif
_cod_data_source_block           14
_cod_depositor_comments
'Adding full bibliography for 1568038--1568039.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568038
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.988
_shelx_estimated_absorpt_t_min   0.980
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C1(H1), C2(H2), C3(H3), C14(H14), C15(H15), C5(H5),
 C6(H6), C18(H18), C19(H19), C21(H21)
;
_shelx_res_checksum              15591
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_olex2_submission_special_instructions 'No special instructions were received'