Crystallography Open Database

Information card for entry 4103659

Preview

Coordinates	4103659.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	calcium lithium carbide hydride
Chemical name	calcium lithium carbide hydride
Formula	C3 H Ca2 Li
Calculated formula	C3 H Ca2 Li
SMILES	[C-2]=C=[C-2].[Ca+2].[Li+].[H-].[Ca+2]
Title of publication	Ca2LiC3H: A New Complex Carbide Hydride Phase Grown in Metal Flux
Authors of publication	David A. Lang; Julia V. Zaikina; Derek D. Lovingood; Thomas E. Gedris; Susan E. Latturner
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	17523 - 17530
a	6.8236 ± 0.0001 Å
b	6.8236 ± 0.0001 Å
c	3.7518 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	174.689 ± 0.006 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	127
Hermann-Mauguin space group symbol	P 4/m b m
Hall space group symbol	-P 4 2ab
Residual factor for all reflections	0.0165
Residual factor for significantly intense reflections	0.0151
Weighted residual factors for significantly intense reflections	0.0399
Weighted residual factors for all reflections included in the refinement	0.0407
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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
178782 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/36.	4103659.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103659.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103659.cif
26692	2011-09-24	../uploads/cif-deposit/cod/cif Adding structures of 4103659 via cif-deposit CGI script.	4103659.cif