A computational analysis of substituent effects in pnictogen-, chalcogen-, and halogen-bond donors.
Arndt, Thiemo; Partzsch, Monique; Rüffer, Tobias; Breugst, Martin; Organic & biomolecular chemistry 23 (2025) 10574–10585; doi:10.1039/d5ob01575h

data_7160825
_publ_section_title
;
 A computational analysis of substituent effects in pnictogen-,
 chalcogen-, and halogen-bond donors.
;
_journal_issue                   46
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              10574
_journal_page_last               10585
_journal_paper_doi               10.1039/d5ob01575h
_journal_volume                  23
_journal_year                    2025
_chemical_formula_moiety         'C15 H13 F2 N2 Se, C F3 O3 S'
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_audit_update_record
;
2025-09-30 deposited with the CCDC.	2025-10-27 downloaded from the CCDC.
;
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_computing_structure_solution    'XT, VERSION 2018/2'
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_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            colourless
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_refine_ls_abs_structure_details
;
 Flack x determined using 1520 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.010(4)
_refine_ls_extinction_method     none
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+0.6288P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0410
_refine_ls_wR_factor_ref         0.0411
_reflns_Friedel_coverage         0.728
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                3612
_reflns_number_total             3614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ob01575h3.cif
_cod_data_source_block           shelx_CCDC1
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7160824--7160825.cif.
;
_cod_database_code               7160825
_shelx_estimated_absorpt_t_min   0.444
_shelx_estimated_absorpt_t_max   0.491
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_shelx_res_checksum              58989