Stimuli-responsive fluorochromic organic salt
Kohli, Anjum H.; Malik, Asif A.; Ganie, Arshid A.; Dar, Aijaz A.; New Journal of Chemistry 48 (2024) 11090–11098; doi:10.1039/D4NJ00929K

data_7063227
_publ_section_title
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 Stimuli-responsive fluorochromic organic salt
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11090
_journal_page_last               11098
_journal_paper_doi               10.1039/D4NJ00929K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C23 H20 N6 O5 S'
_chemical_formula_sum            'C23 H20 N6 O5 S'
_chemical_formula_weight         492.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2024-02-25 deposited with the CCDC.	2024-05-22 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
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_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
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_diffrn_reflns_Laue_measured_fraction_full 0.986
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_diffrn_reflns_point_group_measured_fraction_full 0.986
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_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       block
_exptl_crystal_F_000             512
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_refine_diff_density_max         0.949
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_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.1046
_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^)+(0.1915P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2595
_refine_ls_wR_factor_ref         0.3337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2543
_reflns_number_total             4595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj00929k2.cif
_cod_data_source_block           AAG638
_cod_depositor_comments          'Adding full bibliography for 7063227.cif.'
_cod_database_code               7063227
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.039
_shelx_estimated_absorpt_t_max   0.150
_shelx_res_checksum              88607
_shelx_hkl_checksum              87551