Crystallography Open Database

Information card for entry 7006143

Preview

Coordinates	7006143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H69 Cl Fe4 N6 O25
Calculated formula	C52 H59 Cl Fe4 N6 O25
Title of publication	Synthesis and characterization of the tetranuclear iron(III) complex of a new asymmetric multidentate ligand. A structural model for purple acid phosphatases.
Authors of publication	Boudalis, Athanassios K.; Aston, Robyn E.; Smith, Sarah J.; Mirams, Ruth E.; Riley, Mark J.; Schenk, Gerhard; Blackman, Allan G.; Hanton, Lyall R.; Gahan, Lawrence R.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2007
Journal issue	44
Pages of publication	5132 - 5139
a	22.667 ± 0.005 Å
b	11.552 ± 0.005 Å
c	24.952 ± 0.005 Å
α	90°
β	111.076 ± 0.005°
γ	90°
Cell volume	6097 ± 3 Å³
Cell temperature	89 ± 2 K
Ambient diffraction temperature	89 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.084
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	1.117
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179765 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/61.	7006143.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7006143.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7006143.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.	7006143.cif
1186	2010-06-03	Adding CIFs from Chem-Comm-2010_20-22/ and Dalton-Trans-2007/ processing.	7006143.cif