Crystallography Open Database

Information card for entry 4306749

Preview

Coordinates	4306749.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Calcium nitridogermanat nitride
Chemical name	Heptastrontium germanium hexanitride
Formula	Ca7 Ge N6
Calculated formula	Ca7 Ge N6
SMILES	[N-2][Ge]([N-2])([N-2])[N-2].[Ca+2].[N-3].[Ca+2].[Ca+2].[Ca+2].[Ca+2].[N-3].[Ca+2].[Ca+2]
Title of publication	Nitridogermanate Nitrides Sr7[GeN4]N2 and Ca7[GeN4]N2: Synthesis Employing Sodium Melts, Crystal Structure, and Density-Functional Theory Calculations
Authors of publication	Sebastian C. Junggeburth; Oliver Oeckler; Dirk Johrendt; Wolfgang Schnick
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	12018 - 12023
a	10.826 ± 0.002 Å
b	6.194 ± 0.0012 Å
c	13.121 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	879.8 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0162
Residual factor for significantly intense reflections	0.0135
Weighted residual factors for significantly intense reflections	0.0293
Weighted residual factors for all reflections included in the refinement	0.0304
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
179105 (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 4/30/67.	4306749.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306749.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306749.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306749.cif