Imidazopyridine–fluoride interaction: solvent-switched AIE effects via S⋯O conformational locking
Kumari, Annu; Dehaen, Wim; Chopra, Deepak; Dey, Swapan; New Journal of Chemistry 46 (2022) 10628–10636; doi:10.1039/D2NJ00561A

data_7061513
_publ_section_title
;
 Imidazopyridine--fluoride interaction: solvent-switched AIE effects via
 S&#x22EF;O conformational locking
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10628
_journal_page_last               10636
_journal_paper_doi               10.1039/D2NJ00561A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C31 H49 Cl N6 O3'
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_audit_update_record
;
2021-10-21 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
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_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       '\w and \f scans'
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_diffrn_reflns_av_unetI/netI     0.1123
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_exptl_absorpt_correction_type   none
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_exptl_crystal_description       block
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0617P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1890
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2924
_reflns_number_total             8095
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00561a2.cif
_cod_data_source_block           C2S
_cod_depositor_comments
'Adding full bibliography for 7061511--7061514.cif.'
_cod_database_code               7061513
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.978
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              89389