Crystallography Open Database

Information card for entry 4308458

Preview

Coordinates	4308458.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H54 Cl2 Mn4 N12 O14
Calculated formula	C72 H54 Cl2 Mn4 N12 O14
SMILES	c1cccc2C=[N]3[Mn]456([n]12)[n]1ccccc1C=[N]4c1c(cccc1)[O]6[Mn]12([O]4c6c([N]7=Cc8[n]([Mn]9%1047[n]4ccccc4C=[N]9c4ccccc4[O]1%10)cccc8)cccc6)([O]5c1c3cccc1)[O]1c3c([N]4=Cc5[n](cccc5)[Mn]5614[n]1ccccc1C=[N]5c1c([O]26)cccc1)cccc3.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	Tetramanganese(II) Cluster with Centered Trigonal Topology: Structure and Magnetic Properties
Authors of publication	En-Qing Gao; Shi-Qiang Bai; Zheng He; Chun-Hua Yan
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	677 - 682
a	16.5007 ± 0.0004 Å
b	16.5007 ± 0.0004 Å
c	14.9099 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4059.56 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	81
Hermann-Mauguin space group symbol	P -4
Hall space group symbol	P -4
Residual factor for all reflections	0.1788
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.0852
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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