Crystallography Open Database

Information card for entry 4345609

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Coordinates	4345609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C144 H128 Fe4 N32 Nb2
Calculated formula	C144 H128 Fe4 N32 Nb2
SMILES	C(#N)[Nb]123(C#N)(C#N)(C#N)C#[N][Fe]45([n]6c7c(c(c(c6)C)C)ccc6c(C)c(C)c[n]4c76)([N]#C[Nb](C#N)(C#N)(C#N)(C#N)(C#[N][Fe]46([N]#C2)([n]2c7c(c(c(c2)C)C)ccc2c(C)c(C)c[n]4c72)[n]2c4c(c(c(c2)C)C)ccc2c(C)c(C)c[n]6c42)(C#[N][Fe]24([N]#C3)([n]3c6c(c(c(c3)C)C)ccc3c(C)c(C)c[n]2c63)[n]2c3c(c(c(c2)C)C)ccc2c(C)c(C)c[n]4c32)C#[N][Fe]23([N]#C1)([n]1c4c(c(c(c1)C)C)ccc1c(C)c(C)c[n]2c41)[n]1c2c(c(c(c1)C)C)ccc1c(C)c(C)c[n]3c21)[n]1c2c(c(c(c1)C)C)ccc1c(C)c(C)c[n]5c21
Title of publication	A Family of Octahedral Magnetic Molecules Based on [Nb(IV)(CN)8](4).
Authors of publication	Arczyński, Mirosław; Rams, Michał; Stanek, Jan; Fitta, Magdalena; Sieklucka, Barbara; Dunbar, Kim R.; Pinkowicz, Dawid
Journal of publication	Inorganic chemistry
Year of publication	2017
Journal volume	56
Journal issue	7
Pages of publication	4021 - 4027
a	22.9169 ± 0.0001 Å
b	22.9169 ± 0.0001 Å
c	62.7877 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	32975.1 ± 0.5 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	80
Hermann-Mauguin space group symbol	I 41
Hall space group symbol	I 4bw
Residual factor for all reflections	0.1142
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1737
Weighted residual factors for all reflections included in the refinement	0.1956
Goodness-of-fit parameter for all reflections included in the refinement	1.008
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
264242 (current)	2021-04-16	cif/4 Fixing some Z values and formulae	4345609.cif
194722	2017-04-04	cif/ Adding structures of 4345609 via cif-deposit CGI script.	4345609.cif