An advanced approach combining solid-state NMR with powder diffraction applied to newly synthesized iso-thio-uronium salts.
Rohlíček, Jan; Eigner, Václav; Czernek, Jiří; Brus, Jiří; Journal of applied crystallography 58 (2025) 321–332; doi:10.1107/S1600576724012378

data_2300749
_publ_section_title
;
 An advanced approach combining solid-state NMR with powder diffraction
 applied to newly synthesized iso-thio-uronium salts.
;
_journal_coeditor_code           UI5023
_journal_issue                   'Pt 2'
_journal_name_full               'Journal of applied crystallography'
_journal_page_first              321
_journal_page_last               332
_journal_paper_doi               10.1107/S1600576724012378
_journal_volume                  58
_journal_year                    2025
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_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
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_diffrn_reflns_limit_l_min       -18
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_diffrn_source                   'micro-focus sealed X-ray tube'
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;
  CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
  Analytical numeric absorption correction based on crystal shape
;
_exptl_crystal_colour            colorless
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_refine_ls_abs_structure_details
'  1192 of Friedel pairs used in the refinement'
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_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.0108
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0964
_reflns_number_gt                2595
_reflns_number_total             2640
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ui5023.cif
_cod_data_source_block           3BF4_11A
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/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 2300745--2300749.cif.
;
_cod_original_formula_sum        'C12 H13 B1 F4 N2 S1'
_cod_database_code               2300749