Crystallography Open Database

Information card for entry 7016580

Preview

Coordinates	7016580.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H48 Na6 O58 Re2 W8
Calculated formula	C6 Na6 O58 Re2 W8
SMILES	C(#[O])[Re]12(C#[O])([O]3[W]456(=O)O[W]78(O[W]93(=O)(=O)[O]2[W](=O)(=O)(O[W]2(=O)(O[W]3%10(=O)(O7)[O]7[W]%11(=O)(=O)(O2)[O]2[W](=O)(=O)(O8)([O]3[Re]72(C#[O])(C#[O])C#[O])[O]%10%11)(=O)O6)([O]14)[O]59)(=O)=O)C#[O].[Na+].[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].O.[Na+].O.O.O.O.O.O.O.O.O.O
Title of publication	Novel octatungstate-supported tricarbonyl metal derivatives: {[H(2)W(8)O(30)][M(CO)(3)](2)}(8-) (M = Mn(I) and Re(I)).
Authors of publication	Niu, Jingyang; Yang, Linping; Zhao, Junwei; Ma, Pengtao; Wang, Jingping
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2011
Journal volume	40
Journal issue	33
Pages of publication	8298 - 8300
a	9.443 ± 0.006 Å
b	12.053 ± 0.008 Å
c	13.891 ± 0.009 Å
α	72.176 ± 0.01°
β	88.395 ± 0.01°
γ	71.095 ± 0.011°
Cell volume	1419.5 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1671
Residual factor for significantly intense reflections	0.0892
Weighted residual factors for significantly intense reflections	0.2141
Weighted residual factors for all reflections included in the refinement	0.2735
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
179869 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/65.	7016580.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7016580.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7016580.cif
27465	2011-10-03	../uploads/cif-deposit/cod/cif Adding structures of 7016578, 7016579, 7016580 via cif-deposit CGI script.	7016580.cif