Crystallography Open Database

Information card for entry 4112806

Preview

Coordinates	4112806.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	clathrate hydrate of adamantane and methane
Formula	C14.5 H102 O34
Calculated formula	C15.916 H100.424 O34
Title of publication	Gas Hydrate Single-Crystal Structure Analyses
Authors of publication	Michael T. Kirchner; Roland Boese; W. Edward Billups; Lewis R. Norman
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	9407 - 9412
a	12.3304 ± 0.0017 Å
b	12.3304 ± 0.0017 Å
c	9.9206 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	1306.2 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	191
Hermann-Mauguin space group symbol	P 6/m m m
Hall space group symbol	-P 6 2
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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
178899 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/28.	4112806.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112806.cif
65222	2012-09-05	cif/ Adding structures of 4112806 via cif-deposit CGI script.	4112806.cif