Crystallography Open Database

Information card for entry 7218696

Preview

Coordinates	7218696.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 N10 O2 Re6 S8
Calculated formula	C22 H32 N10 O2 Re6 S8
SMILES	[S]12[Re]345678([S]9[Re]%10%11%12%13%145(C#N)[S]3[Re]35%15%168%14([S]4[Re]48%1416%16(C#N)[S]1[Re]6%12%158([S]%10[Re]279%13%1416[n]1[nH]c(C)cc1C)([S]%113)([S]54)[n]1c(cc(C)[nH]1)C)[n]1c(cc(C)[nH]1)C)[n]1[nH]c(C)cc1C.O.O
Title of publication	NEW MIXED-LIGAND CYANOHYDROXO OCTAHEDRAL CLUSTER COMPLEX trans-[Re6S8(CN)2(OH)4]4‒, ITS LUMINESCENCE PROPERTIES AND CHEMICAL REACTIVITY
Authors of publication	Mironov, Yuri V.; Brylev, Konstantin A.; Smolentsev, Anton I.; Ermolaev, Andrey V.; Kitamura, N.; Fedorov, Vladimir E.
Journal of publication	RSC Adv.
Year of publication	2014
a	11.0552 ± 0.001 Å
b	12.062 ± 0.0012 Å
c	14.0743 ± 0.0015 Å
α	90°
β	97.116 ± 0.003°
γ	90°
Cell volume	1862.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0342
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0667
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
180517 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/86.	7218696.cif
126586	2014-11-07	cif/ Adding structures of 7218696 via cif-deposit CGI script.	7218696.cif