Crystallography Open Database

Information card for entry 4338648

Preview

Coordinates	4338648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H128.4 Cl3 Mn17 N24 O47.2
Calculated formula	C88 H122 Cl2 Mn17 N24 O43.2
Title of publication	A Mn17 Octahedron with a Giant Ground-State Spin: Occurrence in Discrete Form and as Multidimensional Coordination Polymers
Authors of publication	Moushi, Eleni E.; Stamatatos, Theocharis C.; Wernsdorfer, Wolfgang; Nastopoulos, Vassilios; Christou, George; Tasiopoulos, Anastasios J.
Journal of publication	Inorganic Chemistry
Year of publication	2009
Journal volume	48
Journal issue	12
Pages of publication	5049 - 5051
a	13.543 ± 0.0007 Å
b	18.5056 ± 0.0008 Å
c	27.5123 ± 0.0012 Å
α	91.331 ± 0.005°
β	90.127 ± 0.004°
γ	111.032 ± 0.004°
Cell volume	6433.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1614
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1378
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	0.887
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
210065 (current)	2018-08-23	cif/4/ Updating bibliography in entries 4302258-4302260, 4338646-4338648. Marking entries 4302258-4302260 as duplicates of entries 4338646-4338648.	4338648.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4338648.cif
114774	2014-05-29	cif/ Adding structures of 4338646, 4338647, 4338648 via cif-deposit CGI script.	4338648.cif