Crystallography Open Database

Information card for entry 7051871

Preview

Coordinates	7051871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40.28 H36.56 Cl0.78 O6.5 S6
Calculated formula	C40.28 H36.56 Cl0.78 O6.5 S6
Title of publication	Guest capture, storage and removal in the TATM host framework: a single-crystal study
Authors of publication	Burchell, Tara J.; Enright, Gary D.; Ripmeester, John A.
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	5
Pages of publication	864
a	8.036 ± 0.003 Å
b	10.8 ± 0.004 Å
c	12.235 ± 0.005 Å
α	96.582 ± 0.005°
β	106.786 ± 0.005°
γ	96.366 ± 0.005°
Cell volume	998.3 ± 0.7 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.111
Residual factor for significantly intense reflections	0.0877
Weighted residual factors for significantly intense reflections	0.1982
Weighted residual factors for all reflections included in the refinement	0.2103
Goodness-of-fit parameter for all reflections included in the refinement	1.176
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7051871.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051871.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051871.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7051871.cif