Crystallography Open Database

Information card for entry 1512134

Preview

Coordinates	1512134.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	chlorine bromine hydrate
Formula	Br6.06 Cl8.31 H92 O46
Calculated formula	Br6.0576 Cl8.3136 H92 O46.0124
Title of publication	Water‒Halogen Interactions in Chlorine and Bromine Clathrate Hydrates: An Example of Multidirectional Halogen Bonding
Authors of publication	Udachin, Konstantin A.; Alavi, Saman; Ripmeester, John A.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	27
Pages of publication	14176
a	11.9619 ± 0.0004 Å
b	11.9619 ± 0.0004 Å
c	11.9619 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1711.59 ± 0.1 Å³
Cell temperature	100.01 ± 0.01 K
Ambient diffraction temperature	100.01 ± 0.01 K
Number of distinct elements	4
Space group number	223
Hermann-Mauguin space group symbol	P m -3 n
Hall space group symbol	-P 4n 2 3
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0684
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1512134.cif
87841	2013-08-27	cif/ Adding structures of 1512134 via cif-deposit CGI script.	1512134.cif