Anion-Ordering Phase Transitions in Biferrocenium and Ferrocenium Salts with the Bis(trifluoromethanesulfonyl)amide Anion.
Kimata, Hironori; Inagaki, Takashi; Mochida, Tomoyuki; ACS omega 6 (2021) 21139–21146; doi:10.1021/acsomega.1c03059

data_4519012
_publ_section_title
;
 Anion-Ordering Phase Transitions in Biferrocenium and Ferrocenium Salts
 with the Bis(trifluoromethanesulfonyl)amide Anion.
;
_journal_issue                   32
_journal_name_full               'ACS omega'
_journal_page_first              21139
_journal_page_last               21146
_journal_paper_doi               10.1021/acsomega.1c03059
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C30 H38 Fe2, C2 F6 N O4 S2'
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_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
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_diffrn_source                   'rotating-anode X-ray tube'
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;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
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_exptl_crystal_colour            black
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;

Refined as an inversion twin.
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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^)+(0.0496P)^2^+13.4355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             15761
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c03059_si_002.cif
_cod_data_source_block           npBifcTf2N_100K
_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/current/ACS/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_original_cell_volume        6964.(3)
_cod_database_code               4519012
_shelx_res_checksum              35854
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