Crystallography Open Database

Information card for entry 7131133

Preview

Coordinates	7131133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H39 N8 O2 W
Calculated formula	C33 H39 N8 O2 W
SMILES	[W]1234(OC(=N[N]2=C(C)c2[n]3c(ccc2)C(=[N]4N=C(O1)c1ccccc1)C)c1ccccc1)(C#N)C#N.[N+](CC)(CC)(CC)CC
Title of publication	(Et<sub>4</sub>N)[W<sup>III</sup>(DAPBH)(CN)<sub>2</sub>], the first pentagonal-bipyramidal W(III) complex with unquenched orbital angular momentum: a novel Ising-type magnetic building block for single-molecule magnets.
Authors of publication	Manakin, Yu V.; Mironov, V. S.; Bazhenova, T. A.; Yakushev, I. A.; Gilmutdinov, I. F.; Simonov, S. V.; Yagubskii, E. B.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2023
Journal volume	59
Journal issue	5
Pages of publication	643 - 646
a	22.4973 ± 0.0006 Å
b	10.7901 ± 0.0003 Å
c	13.0307 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3163.18 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
281323 (current)	2023-03-04	cif/ Updating files of 7131131, 7131132, 7131133 Original log message: Adding full bibliography for 7131131--7131133.cif.	7131133.cif
279950	2022-12-21	cif/ Adding structures of 7131131, 7131132, 7131133 via cif-deposit CGI script.	7131133.cif