Crystallography Open Database

Information card for entry 7112347

Preview

Coordinates	7112347.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C184 H162 B8 F32 Fe4 N62 O12
Calculated formula	C184 H162 B8 F32 Fe4 N62 O12
Title of publication	A face-capped [Fe~4~L~4~]^8+^ spin crossover tetrahedral cage.
Authors of publication	Ferguson, Alan; Squire, Marie A.; Siretanu, Diana; Mitcov, Dmitri; Mathonière, Corine; Clérac, Rodolphe; Kruger, Paul E.
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2013
Journal volume	49
Journal issue	16
Pages of publication	1597 - 1599
a	46.2462 ± 0.0008 Å
b	15.5937 ± 0.0003 Å
c	37.854 ± 0.003 Å
α	90°
β	123.814 ± 0.009°
γ	90°
Cell volume	22681 ± 3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1571
Residual factor for significantly intense reflections	0.1416
Weighted residual factors for significantly intense reflections	0.4086
Weighted residual factors for all reflections included in the refinement	0.4335
Goodness-of-fit parameter for all reflections included in the refinement	1.6
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Duplicate of	7108858
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
210744 (current)	2018-09-10	cif/7/ Updating bibliography in entries 7108858-7108859, 7112347-7112348. Marking entries 7112347-7112348 as duplicates of entries 7108858-7108859.	7112347.cif
180237	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/23.	7112347.cif
110031	2014-04-18	cif/ Adding structures of 7112347, 7112348 via cif-deposit CGI script.	7112347.cif