Crystallography Open Database

Information card for entry 7111393

Preview

Coordinates	7111393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cl14 Co6 H58 N14 O14 Zn4
Calculated formula	Cl14 Co6 H58 N14 O14 Zn4
SMILES	[NH3][Co]1234([NH3])([NH3])[O]5[Co]6789%103([OH]2)([OH][Co]7([NH3])([NH3])([NH3])([NH3])[OH]6)[O]2[Co]39([NH3])([NH3])([NH3])([OH]8)[OH][Co]6745%1023([OH]1)[OH][Co]7([NH3])([NH3])([NH3])([NH3])[OH]6.O.Cl[Zn](Cl)([Cl-])[Cl-].Cl[Zn](Cl)([OH2])Cl.O.[OH2][Zn](Cl)(Cl)Cl.Cl[Zn](Cl)([Cl-])[Cl-]
Title of publication	The rediscovery of Alfred Werner's second hexol
Authors of publication	Jackson, W. Gregory; McKeon, Josephine A.; Zehnder, Margareta; Neuberger, Markus; Fallab, Silvio
Journal of publication	Chemical Communications
Year of publication	2004
Journal issue	20
Pages of publication	2322 - 2323
a	10.4258 ± 0.0005 Å
b	10.8203 ± 0.0011 Å
c	12.1234 ± 0.0005 Å
α	114.307 ± 0.007°
β	105.416 ± 0.006°
γ	94.686 ± 0.008°
Cell volume	1172.79 ± 0.17 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0238
Residual factor for significantly intense reflections	0.0219
Weighted residual factors for all reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0263
Weighted residual factors for all reflections included in the refinement	0.0263
Goodness-of-fit parameter for all reflections included in the refinement	0.9863
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7111393.cif
96476	2014-01-29	cif/ Adding structures of 7111393 via cif-deposit CGI script.	7111393.cif