Competing HB acceptors: an extensive NMR investigations corroborated by single crystal XRD and DFT calculations
Tiwari, Surbhi; Arya, Neeru; Mishra, Sandeep Kumar; Suryaprakash, N.; RSC Advances 11 (2021) 15195–15202; doi:10.1039/D1RA02538D

data_7242695
_publ_section_title
;
 Competing HB acceptors: an extensive NMR investigations corroborated by
 single crystal XRD and DFT calculations
;
_journal_issue                   25
_journal_name_full               'RSC Advances'
_journal_page_first              15195
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_journal_paper_doi               10.1039/D1RA02538D
_journal_volume                  11
_journal_year                    2021
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2020-12-09 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1253P)^2^+0.3173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                2452
_reflns_number_total             2784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra02538d2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'None' was changed
to 'none' 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 
;
_cod_database_code               7242695
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              5709