Crystallography Open Database

Information card for entry 4316645

Preview

Coordinates	4316645.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H26 Cl10 Fe4 N12 O4
Calculated formula	C24 H26 Cl10 Fe4 N12 O4
SMILES	c1cc[n]2c3c4[n](ccc[n]4[Fe]([n]13)([OH2])(Cl)(Cl)Cl)[Fe]12([n]2c3c4[n]1ccc[n]4[Fe]1([n]4c5c6[n]1ccc[n]6[Fe]([n]5ccc4)([OH2])(Cl)(Cl)Cl)([n]3ccc2)(Cl)Cl)(Cl)Cl.O.O
Title of publication	cis-2,2'-Bipyrimidine-Bridged Polynuclear Complex: A Stairway-like Mixed-Valent {Fe4} Cluster
Authors of publication	Pablo Alborés; Eva Rentschler
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	8953 - 8961
a	7.4691 ± 0.0003 Å
b	11.769 ± 0.0005 Å
c	22.9889 ± 0.001 Å
α	90°
β	96.855 ± 0.001°
γ	90°
Cell volume	2006.37 ± 0.15 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179246 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/66.	4316645.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316645.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316645.cif
10057	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316645 via cif-deposit CGI script.	4316645.cif