Phase transitions and twinned low-temperature structures of tetraethylammonium tetrachloridoferrate(III)
Lutz, Martin; Huang, Yuxing; Moret, Marc-Etienne; Klein Gebbink, Robertus J. M.; Acta Crystallographica Section C 70 (2014) 470–476; doi:10.1107/S2053229614007955

data_2019519
_publ_section_title
;
 Phase transitions and twinned low-temperature structures of
 tetraethylammonium tetrachloridoferrate(III)
;
_journal_coeditor_code           GZ3264
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              470
_journal_page_last               476
_journal_paper_doi               10.1107/S2053229614007955
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '(C8 H20 N) [Fe Cl4]'
_chemical_formula_moiety         'C8 H20 N +, Cl4 Fe -'
_chemical_formula_sum            'C8 H20 Cl4 Fe N'
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_chemical_name_systematic
;
Tetraethylammonium tetrachloridoferrate(III)
;
_space_group_crystal_system      hexagonal
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;
<i>Eval15</i> (Schreurs <i>et al.</i>, 2010) and
<i>SADABS</i> (Sheldrick, 2012)
;
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'coordinates from the literature (Evans <i>et al.</i>, 1990)'
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_refine_ls_abs_structure_details
;
Flack x determined using 279 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.037(8)
_refine_ls_extinction_coef       0.029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL2013</i> (Sheldrick, 2008)'
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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^)+(0.0438P)^2^+0.0200P] where P=(Fo^2^+2Fc^2^)/3'
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'Adding full bibliography for 2019519--2019522.cif.'
_cod_original_cell_volume        771.38(10)
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_shelx_hkl_checksum              44380
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_shelxl_version_number           .2013