Crystallography Open Database

Information card for entry 4315412

Preview

Coordinates	4315412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C240 H269 Cl13 Mn30 N82 O128
Calculated formula	C240 H220 Cl13 Mn30 N82 O128
Title of publication	The Highest-Nuclearity Manganese/Oximate Complex: An Unusual MnII/III15 Cluster with an S=6 Ground State
Authors of publication	Dimitris I. Alexandropoulos; Constantina Papatriantafyllopoulou; Guillem Aromí; Olivier Roubeau; Simon J. Teat; Spyros P. Perlepes; George Christou; Theocharis C. Stamatatos
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	3962 - 3964
a	34.191 ± 0.004 Å
b	15.257 ± 0.002 Å
c	34.144 ± 0.004 Å
α	90°
β	106.328 ± 0.002°
γ	90°
Cell volume	17093 ± 4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1212
Residual factor for significantly intense reflections	0.0902
Weighted residual factors for significantly intense reflections	0.1866
Weighted residual factors for all reflections included in the refinement	0.1996
Goodness-of-fit parameter for all reflections included in the refinement	1.093
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179234 (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 4/31/54.	4315412.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4315412.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4315412.cif
8567	2011-02-07	../uploads/cif-deposit/cod/cif Adding structures of 4315412 via cif-deposit CGI script.	4315412.cif