Crystallography Open Database

Information card for entry 7012614

Preview

Coordinates	7012614.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H76 Cl12 Mn8 N6 O32
Calculated formula	C52 H56 Cl12 Mn8 N6 O32
Title of publication	Novel octanuclear and enneanuclear manganese clusters with carboxylate and pyrimidine ligands
Authors of publication	Brechin, Euan K.; Christou, George; Soler, Monica; Helliwell, Madeleine; Teat, Simon J.
Journal of publication	Dalton Transactions
Year of publication	2003
Journal issue	4
Pages of publication	513
a	10.3843 ± 0.0008 Å
b	15.5276 ± 0.0012 Å
c	15.7421 ± 0.0012 Å
α	61.988 ± 0.002°
β	71.912 ± 0.002°
γ	79.64 ± 0.002°
Cell volume	2128.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0963
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.2193
Weighted residual factors for all reflections included in the refinement	0.2363
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	0.6881 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7012614.cif
179830	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/26.	7012614.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7012614.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7012614.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7012614.cif