Crystallography Open Database

Information card for entry 4333809

Preview

Coordinates	4333809.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C238 H434 F42 Fe36 N44 O302 P44 S14
Calculated formula	C237.88 H187.8 F42.06 Fe36 N43.98 O301.52 P44 S14.02
Title of publication	An Unprecedented Fe36 Phosphonate Cage
Authors of publication	Christine M. Beavers; Andrey V. Prosverin; John D. Cashion; Kim R. Dunbar; Anne F. Richards
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	1670 - 1672
a	28.6989 ± 0.0003 Å
b	28.6989 ± 0.0003 Å
c	132.1838 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	94284.3 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	8
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.1698
Residual factor for significantly intense reflections	0.148
Weighted residual factors for significantly intense reflections	0.4356
Weighted residual factors for all reflections included in the refinement	0.4606
Goodness-of-fit parameter for all reflections included in the refinement	2.156
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179441 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/38.	4333809.cif
99617	2014-02-03	cif/ Adding structures of 4333809 via cif-deposit CGI script.	4333809.cif