Crystallography Open Database

Information card for entry 7120672

7120671 << 7120672 >> 7120673

Preview

Coordinates	7120672.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H28 N16 O18 S2 Zn2
Calculated formula	C40 H28 N16 O18 S2 Zn2
SMILES	c1c2C3(O)c4[nH]cc[n]4[Zn]4([n]5cc[nH]c35)(OS(=O)(=O)[O-])[n]3cc[nH]c3C(c3cc(ccc3)C3(O)c5[nH]cc[n]5[Zn]5([n]6cc[nH]c36)([n]3cc[nH]c3C(c(c2)cc1)(O)c1[nH]cc[n]51)OS(=O)(=O)[O-])(O)c1nccn41.O.O.O.O.O.O
Title of publication	Assembly of the active center of organophosphorus hydrolase in metal‒organic frameworks via rational combination of functional ligands
Authors of publication	Xia, Mengfan; Zhuo, Caixia; Ma, Xuejuan; Zhang, Xiaohong; Sun, Huaming; Zhai, Quan-Guo; Zhang, Yaodong
Journal of publication	Chem. Commun.
Year of publication	2017
a	8.6739 ± 0.0004 Å
b	13.1233 ± 0.0006 Å
c	21.5232 ± 0.0008 Å
α	90°
β	94.249 ± 0.004°
γ	90°
Cell volume	2443.26 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0873
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1591
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
201002 (current)	2017-09-19	cif/ Adding structures of 7120672, 7120673 via cif-deposit CGI script.	7120672.cif