A highly stable and efficient benzothiadiazole-based fluorescence sensor for salicylaldehyde in aqueous solution
Yan, Xiao-Long; Cao, Xiao-Qin; Deng, Cheng-Rui; Zheng, Teng-Fei; Yao, Shu-Li; Liu, Sui-Jun; CrystEngComm 25 (2023) 2366–2371; doi:10.1039/D3CE00130J

data_7246449
_publ_section_title
;
 A highly stable and efficient benzothiadiazole-based fluorescence sensor
 for salicylaldehyde in aqueous solution
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2366
_journal_page_last               2371
_journal_paper_doi               10.1039/D3CE00130J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C18 H10 Cd N6 O4 S2'
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_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2023-01-18 deposited with the CCDC.	2023-03-10 downloaded from the CCDC.
;
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
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_cell_volume                     1916.63(13)
_computing_cell_refinement       'Bruker APEX3'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
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_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
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_refine_ls_number_restraints     0
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+2.1298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                3805
_reflns_number_total             4381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00130j2.cif
_cod_data_source_block           JXUST-27
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7246449.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7246449
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.695
_shelx_estimated_absorpt_t_max   0.730
_shelx_res_checksum              79330