Crystallography Open Database

Information card for entry 1517620

Preview

Coordinates	1517620.cif

Structure parameters

Formula	C18 H20 N8 O6 Zn
Calculated formula	C18 H20 N8 O6 Zn
SMILES	[Zn]12([n]3ccc(c4cc[n](cc4)[Zn]45([n]6ccc(c7ccncc7)cc6)([NH]=C(C(=N4=O)C#N)OC)[NH]=C(C(=N5=O)C#N)OC)cc3)([NH]=C(C(=N2=O)C#N)OC)[NH]=C(C(=N1=O)C#N)OC.O.O.O.O
Title of publication	Coordination polymers of transition metals derived from the in situ nucleophilic addition of alcohols to dicyanonitrosomethanide [C(CN)2(NO)]-
Authors of publication	Mohd. R. Razali; Aron Urbatsch; Glen B. Deacon; Stuart R. Batten
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	403
Pages of publication	120 - 126
a	12.7151 ± 0.0012 Å
b	29.843 ± 0.003 Å
c	11.5626 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	4387.5 ± 0.7 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0898
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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.	1517620.cif
123581	2014-09-09	cif/ Adding structures of 1517620 via cif-deposit CGI script.	1517620.cif