Crystallography Open Database

Information card for entry 7000366

Preview

Coordinates	7000366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 Fe3 N2 O20
Calculated formula	C42 H54 Fe6 N4 O40
Title of publication	Experimental charge density in an oxidized trinuclear iron complex using 15 K synchrotron and 100 K conventional single-crystal X-ray diffraction
Authors of publication	Overgaard, Jacob; Larsen, Finn K.; Timco, Grigore A.; Iversen, Bo B.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	4
Pages of publication	664
a	6.7535 ± 0.0002 Å
b	20.1326 ± 0.0005 Å
c	11.0618 ± 0.0003 Å
α	90°
β	92.283 ± 0.0006°
γ	90°
Cell volume	1502.83 ± 0.07 Å³
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.033
Weighted residual factors for all reflections included in the refinement	0.045
Goodness-of-fit parameter for all reflections included in the refinement	1.529
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179681 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/03.	7000366.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000366.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000366.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000366.cif