Crystallography Open Database

Information card for entry 1515672

Preview

Coordinates	1515672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C120 H60 Cd13 O66 S24
Calculated formula	C120 H24 Cd13 O66 S24
Title of publication	A stepwise transition from microporosity to mesoporosity in metal‒organic frameworks by thermal treatment
Authors of publication	Yuan, Daqiang; Zhao, Dan; Timmons, Daren J.; Zhou, Hong-Cai
Journal of publication	Chemical Science
Year of publication	2011
Journal volume	2
Journal issue	1
Pages of publication	103
a	39.2048 ± 0.0018 Å
b	39.2048 ± 0.0018 Å
c	39.2048 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	60258 ± 5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	226
Hermann-Mauguin space group symbol	F m -3 c
Hall space group symbol	-F 4a 2 3
Residual factor for all reflections	0.073
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.1621
Goodness-of-fit parameter for all reflections included in the refinement	1.152
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1515672.cif
111899	2014-04-28	cif/ Adding structures of 1515672 via cif-deposit CGI script.	1515672.cif