Crystallography Open Database

Information card for entry 4335220

Preview

Coordinates	4335220.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Cs10 D25 Ga9
Calculated formula	Cs10 D25 Ga9
SMILES	[Cs+].[Cs+].[Cs+].[Ga]([2H])([Ga]([2H])([2H])[2H])([2H])[Ga]([2H])([2H])[2H].[Cs+].[Cs+].[Ga]([2H])([2H])([2H])[Ga]([2H])([2H])[Ga]([2H])([2H])[2H].[Ga]([2H])([2H])([2H])[Ga]([2H])([2H])[Ga]([2H])([2H])[2H].[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[2H-]
Title of publication	Cs10H[Ga3H8]3: A Hydrogenous Zintl phase Containing Propane-Like Polyanions [Ga3H8]3- and Interstitial Hydrogen
Authors of publication	Henrik Fahlquist; Dag Noréus
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7125 - 7129
a	11.088 ± 0.0004 Å
b	11.088 ± 0.0004 Å
c	18.1614 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	1933.69 ± 0.15 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	3
Space group number	193
Hermann-Mauguin space group symbol	P 63/m c m
Hall space group symbol	-P 6c 2
Residual factor R(I) for significantly intense reflections	6.4614
Method of determination	powder diffraction
Diffraction radiation probe	neutron
Diffraction radiation wavelength	1.5556 Å
Diffraction radiation type	ConstantWavelengthNeutronDiffraction
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179455 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/52.	4335220.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	4335220.cif
106285	2014-03-15	cod/ (saulius@kolibris) Adding the '_diffrn_radiation_probe neutron' data item to those COD CIFs that declared neuron radiation in their _diffrn_radiation_type data field, and did not have a _diffrn_radiation_probe item yet: codsql 'select file from data where radiation is null and radType like "%neutron%"' -NB \ \| codid2file \ \| xargs -i sh -c 'test -f {} && ( set -x; echo _diffrn_radiation_probe neutron >> {} )' Two files that had no newlines at the end were fixed manually.	4335220.cif
101128	2014-02-10	cif/ Adding structures of 4335220 via cif-deposit CGI script.	4335220.cif