Crystallography Open Database

Information card for entry 4327167

Preview

Coordinates	4327167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H52 Cl6 Mn5 N6 O10
Calculated formula	C32 H52 Cl6 Mn5 N6 O10
SMILES	C1[N]23CCO[Mn]45673[O](CC[N]5(CCO6)C1)[Mn]135([n]6c(C[O]85[Mn]5([O]4CC2)(Cl)([n]2ccccc2C[O]735)[O]2CC[N]34CCO[Mn]57824[N](CC3)(CCO5)CC[O]17)cccc6)Cl.Cl[Mn](Cl)([Cl-])[Cl-]
Title of publication	New Mixed-Valent Mn Clusters from the Use of N,N,N',N'-Tetrakis(2-hydroxyethyl)ethylenediamine (edteH4): Mn3, Mn4, Mn6, and Mn10
Authors of publication	Arpita Saha; Khalil A. Abboud; George Christou
Journal of publication	Inorganic Chemistry
Year of publication	2011
Journal volume	50
Pages of publication	12774 - 12784
a	26.757 ± 0.002 Å
b	10.7825 ± 0.0009 Å
c	15.793 ± 0.0013 Å
α	90°
β	91.931 ± 0.002°
γ	90°
Cell volume	4553.8 ± 0.6 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1187
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
179374 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/71.	4327167.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4327167.cif
49946	2012-03-29	../uploads/cif-deposit/cod/cif Adding structures of 4327167 via cif-deposit CGI script.	4327167.cif