Crystallography Open Database

Information card for entry 4118371

Preview

Coordinates	4118371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H7 N O6 Zn
Calculated formula	C3 H6.34 N O6 Zn
Title of publication	Negative Linear Compressibility of a Metal-Organic Framework
Authors of publication	Wei Li; Michael R. Probert; Monica Kosa; Thomas D. Bennett; A. Thirumurugan; Ryan P. Burwood; Michele Parinello; Judith A. K. Howard; Anthony K. Cheetham
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	11940 - 11943
a	7.3041 ± 0.0006 Å
b	7.3041 ± 0.0006 Å
c	8.164 ± 0.0015 Å
α	90°
β	90°
γ	120°
Cell volume	377.2 ± 0.08 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 K
Number of distinct elements	5
Space group number	182
Hermann-Mauguin space group symbol	P 63 2 2
Hall space group symbol	P 6c 2c
Residual factor for all reflections	0.0259
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0507
Weighted residual factors for all reflections included in the refinement	0.0511
Goodness-of-fit parameter for all reflections included in the refinement	1.151
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56087 Å
Diffraction radiation type	AgKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178954 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/83.	4118371.cif
75896	2013-03-13	cif/ Adding structures of 4118371 via cif-deposit CGI script.	4118371.cif