Crystallography Open Database

Information card for entry 7203338

7203337 << 7203338 >> 7203339

Preview

Coordinates	7203338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H126 Fe7 N3 O33
Calculated formula	C63 H120 Fe7 N3 O33
SMILES	C1C[N]2(CC[O]3[Fe]4562[O]2[Fe]789([O]14)[O]1[Fe]43([O]=C(O[Fe]3%101([N](CC[O]93)(CC[O]%10[Fe]13([O]8[Fe]98([N](CC[O]97)(CC[O]8[Fe]2([O]=C(O5)C(C)(C)C)(OC(C(C)(C)C)=[O]6)(OC(=O)C(C)(C)C)[OH2])CCO)([O]=C(O1)C(C)(C)C)OC(C(C)(C)C)=[O]3)(OC(=O)C(C)(C)C)[OH2])CCO)[O]=C(C(C)(C)C)O4)C(C)(C)C)(OC(=O)C(C)(C)C)[OH2])CCO
Title of publication	Heptanuclear iron(iii) triethanolamine clusters exhibiting ?millennium dome?-like topologies and an octanuclear analogue with ground spin states of S = 5/2 and 0, respectively
Authors of publication	Jones, Leigh F.; Jensen, Paul; Moubaraki, Boujemaa; Berry, Kevin J.; Boas, John F.; Pilbrow, John R.; Murray, Keith S.
Journal of publication	Journal of Materials Chemistry
Year of publication	2006
Journal volume	16
Journal issue	26
Pages of publication	2690
a	15.5829 ± 0.0008 Å
b	15.5829 ± 0.0008 Å
c	20.893 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	4393.7 ± 0.4 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	159
Hermann-Mauguin space group symbol	P 3 1 c
Hall space group symbol	P 3 -2c
Residual factor for all reflections	0.1324
Residual factor for significantly intense reflections	0.0979
Weighted residual factors for significantly intense reflections	0.1623
Weighted residual factors for all reflections included in the refinement	0.1751
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
180364 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/33.	7203338.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203338.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203338.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7203338.cif
1504	2010-09-08	cif/7/ Adding data extracted from RSC 2005 and 2006 year publications.	7203338.cif