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_7061511
_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            'C15 H9 Cl N4 O S'
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_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-21 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_c                   26.9123(17)
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_cell_measurement_theta_max      28.5
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_cell_volume                     1414.9(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Bruker Smart Apex''
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_Laue_measured_fraction_full 0.982
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_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.982
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_diffrn_reflns_theta_max         28.930
_diffrn_reflns_theta_min         3.028
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3260
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_refine_ls_restrained_S_all      1.102
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_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^)+(0.0905P)^2^+5.7737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2512
_refine_ls_wR_factor_ref         0.2578
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2571
_reflns_number_total             3260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00561a2.cif
_cod_data_source_block           C1
_cod_depositor_comments
'Adding full bibliography for 7061511--7061514.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061511
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.947
_shelx_estimated_absorpt_t_max   0.955
_shelx_res_checksum              64282