Crystallography Open Database

Information card for entry 9014453

Preview

Structure parameters

Mineral name	Methane hydrate
Formula	C4 H46 O23
Calculated formula	C4 H46 O23
Title of publication	The structure of deuterated methane-hydrate Note: T = 2 K
Authors of publication	Gutt, C.; Asmussen, B.; Press, W.; Johnson, M. R.; Handa, Y. P.; Tse, J. S.
Journal of publication	Journal of Chemical Physics
Year of publication	2000
Journal volume	113
Pages of publication	4713 - 4721
a	11.821 Å
b	11.821 Å
c	11.821 Å
α	90°
β	90°
γ	90°
Cell volume	1651.82 Å³
Number of distinct elements	3
Space group number	223
Hermann-Mauguin space group symbol	P m -3 n
Hall space group symbol	-P 4n 2 3
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283960 (current)	2023-05-23	cif/9/ (saulius@tasmanijos-velnias) Estimating atom types and attached hydrogen counts for all range 9 COD entries. Atom types and hydrogen counts for about 170 entries were adjusted manually after running 'cif_guess_AMCSD_atom_types'. Commiting only those entries where declared and calculated summary formulae are matching exactly. To get the reduced formula, the Z value was estimated with 'cif_estimate_Z' after atom type adjustment. NB.: some files still do not contain the Z value, since the Z that was written into the files was estimated before the atom type correction was made, not after. The Z values will be recomputed once more after the atom types are checked in.	9014453.cif
201816	2017-10-06	cod/ Enhancement: marking COD entries that are known to be related to the AMCSD entries using the _cod_related_entry data loop.	9014453.cif
176465	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 9.	9014453.cif
120115	2014-07-12	Adding DOIs to range 9 structures.	9014453.cif
86000	2013-05-09	cif/ (saulius@koala.ibt.lt) Adding new mineral structures from AMCSD.	9014453.cif