Quantitative evaluation of the electronic features involving "nucleophilic-electrophilic" character in the chalcogen sulfur.
Mandal, Koushik; Hasija, Avantika; Shukla, Rahul; Hathwar, Venkatesha R.; Chopra, Deepak; Physical chemistry chemical physics : PCCP 25 (2023) 19427–19434; doi:10.1039/d3cp02526h

data_7246961
_publ_section_title
;
 Quantitative evaluation of the electronic features involving
 "nucleophilic-electrophilic" character in the chalcogen sulfur.
;
_journal_issue                   29
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              19427
_journal_page_last               19434
_journal_paper_doi               10.1039/d3cp02526h
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C5 H4 O S'
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Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
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_audit_update_record
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2023-05-31 deposited with the CCDC.	2023-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0707 before and 0.0478 after correction.
The Ratio of minimum to maximum transmission is 0.7420.
The \l/2 correction factor is 0.00150.
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_exptl_crystal_colour            'clear light colourless'
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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^)+(0.0535P)^2^+0.2026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                1127
_reflns_number_total             1306
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cp02526h2.cif
_cod_data_source_block           1B
_cod_depositor_comments
'Adding full bibliography for 7246960--7246964.cif.'
_cod_database_code               7246961
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.866
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_olex2_refinement_description
;
;
_shelx_res_checksum              21512
_olex2_submission_special_instructions 'No special instructions were received'