Crystallography Open Database

Information card for entry 4001691

Preview

Coordinates	4001691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	As27.8 Cs6.36 Zn18.2
Calculated formula	As27.8 Cs6.358 Zn18.2
Title of publication	Synthesis, Structural Characterization, and Physical Properties of the Type-I ClathratesA8Zn18As28(A= K, Rb, Cs) and Cs8Cd18As28
Authors of publication	He, Hua; Zevalkink, Alex; Gibbs, Zachary M.; Snyder, G. Jeffrey; Bobev, Svilen
Journal of publication	Chemistry of Materials
Year of publication	2012
Journal volume	24
Journal issue	18
Pages of publication	3596
a	10.7731 ± 0.0008 Å
b	10.7731 ± 0.0008 Å
c	10.7731 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1250.32 ± 0.16 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	223
Hermann-Mauguin space group symbol	P m -3 n
Hall space group symbol	-P 4n 2 3
Residual factor for all reflections	0.0165
Residual factor for significantly intense reflections	0.0147
Weighted residual factors for significantly intense reflections	0.0336
Weighted residual factors for all reflections included in the refinement	0.0343
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	4001691.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001691.cif
71991	2013-01-21	cif/ Adding structures of 4001689, 4001690, 4001691, 4001692 via cif-deposit CGI script.	4001691.cif