Crystallography Open Database

Information card for entry 4511647

Preview

Coordinates	4511647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 K3 N12 O8 W
Calculated formula	C16 H16 K3 N12 O8 W
SMILES	C(#N)[W](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N.[K+].[K+].O=n1ccn(cc1)=O.O.O.[K+].O=n1ccn(cc1)=O.O.O
Title of publication	Role of Pyrazine-N,N′-dioxide in [W(CN)8]n−-Based Hybrid Networks: Anion−π Interactions
Authors of publication	Podgajny, Robert; Pinkowicz, Dawid; Czarnecki, Bernard; Kozieł, Marcin; Chorąży, Szymon; Wis, Magdalena; Nitek, Wojciech; Rams, Michał; Sieklucka, Barbara
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	8
Pages of publication	4030
a	21.579 ± 0.0001 Å
b	25.288 ± 0.0003 Å
c	9.788 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5341.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0215
Residual factor for significantly intense reflections	0.0195
Weighted residual factors for significantly intense reflections	0.0413
Weighted residual factors for all reflections included in the refinement	0.0428
Goodness-of-fit parameter for all reflections included in the refinement	1.1
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179663 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16.	4511647.cif
122825	2014-09-06	cif/ Updating files of 4511646, 4511647, 4511648, 4511649 Original log message: Adding full bibliography for 4511646--4511649.cif.	4511647.cif
120485	2014-07-17	cif/ Adding structures of 4511646, 4511647, 4511648, 4511649 via cif-deposit CGI script.	4511647.cif