Crystallography Open Database

Information card for entry 7208686

7208685 << 7208686 >> 7208687

Preview

Coordinates	7208686.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(Ni(Ni(5,5'dmbpy)(H2O))8(W(CN)8)6)*8H2O
Chemical name	{Ni[Ni(5,5'dmbpy)(H2O)]8[W(CN)8]6}*8H2O
Formula	C148 H96 N64 Ni9 O18 W6
Calculated formula	C148 H96 N64 Ni9 O18 W6
SMILES	O.O.O.O.O.[W]1234(C#[N][Ni]5678[N]#C[W]9%10%11(C#[N][Ni]%12([N]#C1)([n]1c(ccc(c1)C)c1[n]%12cc(cc1)C)([OH2])[N]#C[W]1%12(C#[N]8)(C#[N][Ni]8([N]#C2)([N]#C[W]2%13(C#[N]7)(C#[N][Ni]7%14([N]#C[W](C#[N]5)(C#[N][Ni]5([N]#C9)([n]9c(c%15ccc(c[n]5%15)C)ccc(c9)C)([OH2])[N]#C[W](C#[N]6)(C#[N]7)(C#[N][Ni]5([N]#C%10)([N]#C1)([n]1c(ccc(c1)C)c1ccc(c[n]51)C)[OH]CC)(C#[N][Ni]1([N]#C%13)([N]#C%12)([n]5c(ccc(c5)C)c5ccc(c[n]15)C)[OH2])(C#N)(C#N)C#N)(C#[N][Ni]1([N]#C3)([n]3c(ccc(c3)C)c3[n]1cc(C)cc3)([OH]CC)[N]#C2)(C#[N][Ni]1([N]#C4)([N]#C%11)([n]2c(ccc(c2)C)c2ccc(c[n]12)C)[OH2])(C#N)(C#N)C#N)([n]1c(ccc(c1)C)c1ccc(c[n]%141)C)[OH2])(C#N)(C#N)C#N)([n]1c(ccc(c1)C)c1ccc(c[n]81)C)[OH2])(C#N)(C#N)C#N)(C#N)(C#N)C#N)(C#N)(C#N)C#N.O.O.O.O.O
Title of publication	Geometrical isomerism in pentadecanuclear high-spin Ni9W6 clusters with symmetrical bidentate ligands detected
Authors of publication	Nowicka, Beata; Stadnicka, Katarzyna; Nitek, Wojciech; Rams, Michał; Sieklucka, Barbara
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	20
Pages of publication	6559
a	19.12 ± 0.005 Å
b	19.474 ± 0.005 Å
c	19.769 ± 0.005 Å
α	100.32 ± 0.005°
β	105.23 ± 0.005°
γ	118.465 ± 0.005°
Cell volume	5828 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1326
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1445
Weighted residual factors for all reflections included in the refinement	0.177
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180417 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/86.	7208686.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208686.cif
71452	2013-01-20	cif/ Adding structures of 7208682, 7208683, 7208684, 7208685, 7208686, 7208687, 7208688 via cif-deposit CGI script.	7208686.cif