Crystallography Open Database

Information card for entry 7209992

7209991 << 7209992 >> 7209993

Preview

Coordinates	7209992.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H12 Ca N2 O8
Calculated formula	C8 H12 Ca N2 O8
SMILES	C(N1C(=O)CN(CC(=O)[O-])C(=O)C1)C(=O)[O-].[Ca]([OH2])[OH2]
Title of publication	The effect of earth metal ion on the property of peptide-based metal‒organic frameworks
Authors of publication	Chen, Wu-lin; Chen, Wen-Xian; Zhuang, Gui-lin; Zheng, Jun; Tan, Li; Zhong, Xing; Wang, Jian-guo
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	27
Pages of publication	5545
a	7.5941 ± 0.0004 Å
b	5.6569 ± 0.0003 Å
c	13.1056 ± 0.0006 Å
α	90°
β	95.284 ± 0.004°
γ	90°
Cell volume	560.61 ± 0.05 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0296
Residual factor for significantly intense reflections	0.0257
Weighted residual factors for significantly intense reflections	0.0649
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	1.129
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
180430 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/99.	7209992.cif
86894	2013-07-12	cif/ Adding structures of 7209991, 7209992, 7209993, 7209994 via cif-deposit CGI script.	7209992.cif