Crystallography Open Database

Information card for entry 4333808

Preview

Coordinates	4333808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C240 H385.8 Cl2.1 Fe36 N55.9 O264 P44
Calculated formula	C240 H236 Cl2.1 Fe36 N55.9 O287 P44
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	43.6079 ± 0.0017 Å
b	28.7572 ± 0.001 Å
c	50.5916 ± 0.0019 Å
α	90°
β	120.999 ± 0.002°
γ	90°
Cell volume	54383 ± 4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.2414
Residual factor for significantly intense reflections	0.1927
Weighted residual factors for significantly intense reflections	0.4821
Weighted residual factors for all reflections included in the refinement	0.5115
Goodness-of-fit parameter for all reflections included in the refinement	3.75
Diffraction radiation wavelength	1.0332 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4333808.cif
99616	2014-02-03	cif/ Adding structures of 4333808 via cif-deposit CGI script.	4333808.cif