Crystallography Open Database

Information card for entry 4307486

Preview

Coordinates	4307486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ca21 Mn4 Sb18
Calculated formula	Ca21 Mn4 Sb18
SMILES	[Ca].[Ca].[Sb].[Ca].[Ca].[Ca].[Sb].[Ca].[Ca].[Sb].[Mn].[Ca].[Sb].[Ca].[Sb].[Mn].[Sb].[Mn].[Ca].[Sb].[Ca].[Sb].[Ca].[Sb].[Mn].[Sb].[Sb].[Sb].[Sb].[Sb].[Sb].[Sb].[Ca].[Sb].[Ca].[Ca].[Ca].[Ca].[Ca].[Sb].[Ca].[Ca].[Ca]
Title of publication	Diverse Polyanions Based on MnBi4 and MnSb4 Tetrahedra: Polymorphism, Structure, and Bonding in Ca21Mn4Bi18 and Ca21Mn4Sb18
Authors of publication	Sheng-qing Xia; Svilen Bobev
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	874 - 883
a	17.415 ± 0.006 Å
b	16.567 ± 0.006 Å
c	17.047 ± 0.006 Å
α	90°
β	92.068 ± 0.004°
γ	90°
Cell volume	4915 ± 3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0853
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179112 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/74.	4307486.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307486.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307486.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.	4307486.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307486.cif