Crystallography Open Database

Information card for entry 1562312

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Structure parameters

Formula	C45 H64 Co3 N13 Na O10
Calculated formula	C45 H64 Co3 N13 Na O10
SMILES	c12c(cccc1C[N](C)(C)[Co]134([N]([Co]567([N]1([Co]1(N=N#N)([N](Cc8c(c(ccc8)[O]4CC)[O]31)(C)C)[O]6c1c(cccc1C[N]5(C)C)OCC)=N#N)Oc1c(cccc1C=[O]7)OCC)=N#N)O2)OCC.C(=O)N(C)C.[Na+]
Title of publication	Structural variation from heterometallic cluster-based 1D chain to heterometallic tetranuclear cluster: Syntheses, structures and magnetic properties
Authors of publication	Zhang, Shu-Hua; Zhao, Ru-Xia; Li, He-Ping; Ge, Cheng-Min; Li, Gui; Huang, Qiu-Ping; Zou, Hua-Hong
Journal of publication	Journal of Solid State Chemistry
Year of publication	2014
Journal volume	216
Pages of publication	30 - 35
a	11.3153 ± 0.0015 Å
b	12.529 ± 0.0017 Å
c	19.184 ± 0.003 Å
α	88.406 ± 0.002°
β	76.988 ± 0.002°
γ	84.482 ± 0.002°
Cell volume	2637.5 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1983
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.2005
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1562312.cif
264721	2021-04-30	cif/ Adding structures of 1562312, 1562313 via cif-deposit CGI script.	1562312.cif