Crystallography Open Database

Information card for entry 4308254

Preview

Coordinates	4308254.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H58 Cl8 Fe14 N21 Na0 O25
Calculated formula	C56 H58 Cl8 Fe14 N21 O25
SMILES	c12ccccc1n1[n]3[n]2[Fe]2(n4[n](nc5ccccc45)[Fe]4567[O](C)[Fe]89%10(n%11[n]%12[n](c%13ccccc%11%13)[Fe]%11%13%14([O](C)[Fe]%15%16(OC)([O]4C)[O]4%13[Fe]%13%17%18%12[O]68[Fe]63([O]%10C)([O]25)[O]2[Fe](OC)([O]7%15)([OH2])[O]3[Fe]578([n]%10n(c%12c(cccc%12)n%10)[Fe]%10([n]%12c%19ccccc%19n%19[Fe]1(OC)(Cl)([O]6[Fe]12([n]%12%19)([O](C)[Fe](n2[n]%13[n]%14c6ccccc26)([O]5C)([O]8%181)(Cl)[n]1[n]%17n9c2c1cccc2)[O]7%10)OC)(Cl)Cl)[O](C)[Fe]43(O%16)([O]%11C)OC)Cl)Cl)(Cl)Cl.CO
Title of publication	1,2,3-Triazolate-Bridged Tetradecametallic Transition Metal Clusters [M14(L)6O6(OMe)18X6] (M = FeIII, CrIII and VIII/IV) and Related Compounds: Ground-State Spins Ranging from S=0 to S=25 and Spin-Enhanced Magnetocaloric Effect
Authors of publication	Rachel Shaw; Rebecca H. Laye; Leigh F. Jones; David M. Low; Caytie Talbot-Eeckelaers; Qiang Wei; Constantinos J. Milios; Simon Teat; Madeleine Helliwell; James Raftery; Marco Evangelisti; Marco Affronte; David Collison; Euan K. Brechin; Eric J. L. McInnes
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	4968 - 4978
a	21.848 ± 0.002 Å
b	24.513 ± 0.002 Å
c	17.335 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	9283.9 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1658
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.2084
Weighted residual factors for all reflections included in the refinement	0.2426
Goodness-of-fit parameter for all reflections included in the refinement	0.949
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
194037 (current)	2017-03-07	cif/ (antanas@echidna.ibt.lt) Removing the '_publ_author' data item from entries 4308252, 4308253, 4308254, 4308255, 7009577 since it was not found in the core CIF dictionary and the same information was already provided in the official bibliography data items. No information was lost by removing this data item.	4308254.cif
179120	2016-03-22	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/82.	4308254.cif
120081	2014-07-11	Adding DOIs to range 4/30 structures.	4308254.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308254.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.	4308254.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308254.cif