Crystallography Open Database

Information card for entry 2017717

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Structure parameters

Common name	caesium niobium selenide
Chemical name	Hexacaesium tetraniobium docosaselenide
Formula	Cs6 Nb4 Se22
Calculated formula	Cs6 Nb4 Se22
SMILES	[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[Nb]12([Se]([Nb]34([Se][Se]3)([Se][Se]4)=[Se])[Se]1)(=[Se])([Se][Se]2)[Se][Se][Nb]12([Se]([Nb]34([Se][Se]3)([Se][Se]4)=[Se])[Se]2)([Se][Se]1)=[Se]
Title of publication	Cs~6~Nb~4~Se~22~ and K~12~Nb~6~Se~35.3~: two new compounds containing the <i>M</i>~4~<i>Q</i>~22~ building block
Authors of publication	Krizan, Jason W.; Pulido, Sergio H.; Wehrhan, Sarah E.; Chan, Benny C.
Journal of publication	Acta Crystallographica Section C
Year of publication	2010
Journal volume	66
Journal issue	7
Pages of publication	i75 - i78
a	12.5887 ± 0.0006 Å
b	8.5127 ± 0.0004 Å
c	20.3151 ± 0.001 Å
α	90°
β	103.853 ± 0.001°
γ	90°
Cell volume	2113.72 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180846 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77.	2017717.cif 2017717.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2017717.cif 2017717.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2017717.cif 2017717.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2017717.cif 2017717.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017717.cif 2017717.hkl
1452	2010-10-08	hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt.	2017717.cif 2017717.hkl
1284	2010-08-08	cif/2/ Adding the processed IUCr 2010 June and July CIFs.	2017717.cif