Crystallography Open Database

Information card for entry 4000769

Preview

Coordinates	4000769.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H48 O13 S12 Zn4
Calculated formula	C24 H6 O13 S6 Zn4
Title of publication	Thioether Side Chains Improve the Stability, Fluorescence, and Metal Uptake of a Metal‒Organic Framework
Authors of publication	He, Jun; Yee, Ka-Kit; Xu, Zhengtao; Zeller, Matthias; Hunter, Allen D.; Chui, Stephen Sin-Yin; Che, Chi-Ming
Journal of publication	Chemistry of Materials
Year of publication	2011
Journal volume	23
Journal issue	11
Pages of publication	2940
a	25.559 ± 0.006 Å
b	25.559 Å
c	25.559 Å
α	90°
β	90°
γ	90°
Cell volume	16697 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.2272
Residual factor for significantly intense reflections	0.0948
Weighted residual factors for significantly intense reflections	0.2878
Weighted residual factors for all reflections included in the refinement	0.333
Goodness-of-fit parameter for all reflections included in the refinement	0.834
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000769.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000769.cif
34939	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4000769 via cif-deposit CGI script.	4000769.cif