Crystallography Open Database

Information card for entry 1548021

Preview

Coordinates	1548021.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	W2Co3-1D
Formula	C60 H76 Co3 N36 O8 W2
Calculated formula	C60 H76 Co3 N36 O8 W2
SMILES	[W]1(C#[N][Co]23([O]=CN(C)C)([n]4n(C(n5[n]2ccc5)n2[n]3ccc2)ccc4)[N]#C[W](C#[N][Co]23([N]#C1)([O]=CN(C)C)[n]1n(C(n4[n]2ccc4)n2[n]3ccc2)ccc1)(C#[N][Co]([O]=CN(C)C)([N]#C[W]1(C#[N][Co]23([O]=CN(C)C)([n]4n(C(n5[n]2ccc5)n2[n]3ccc2)ccc4)[N]#C[W](C#[N][Co]23([N]#C1)([O]=CN(C)C)[n]1n(C(n4[n]2ccc4)n2[n]3ccc2)ccc1)(C#N)(C#N)(C#N)(C#N)(C#N)C#N)(C#N)(C#N)(C#N)(C#N)C#N)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C)(C#N)(C#N)(C#N)(C#N)C#N)(C#[N][Co]([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C)(C#N)(C#N)(C#N)(C#N)C#N.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C
Title of publication	Enforcing Ising-like magnetic anisotropy <i>via</i> trigonal distortion in the design of a W(v)-Co(ii) cyanide single-chain magnet.
Authors of publication	Zhang, Yuan-Zhu; Dolinar, Brian S.; Liu, Shihao; Brown, Andrew J.; Zhang, Xuan; Wang, Zhao-Xi; Dunbar, Kim R.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	1
Pages of publication	119 - 124
a	11.91 ± 0.003 Å
b	12.221 ± 0.003 Å
c	15.587 ± 0.004 Å
α	69.947 ± 0.003°
β	81.802 ± 0.003°
γ	66.513 ± 0.003°
Cell volume	1954.6 ± 0.9 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0532
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0793
Weighted residual factors for all reflections included in the refinement	0.086
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	No

Version history

Revision	Date	Message	Files
228671 (current)	2019-11-17	cif/ Updating files of 1548021 Original log message: Adding full bibliography for 1548021.cif.	1548021.cif
203139	2017-11-14	cif/ Adding structures of 1548021 via cif-deposit CGI script.	1548021.cif