Crystallography Open Database

Information card for entry 4106604

Preview

Coordinates	4106604.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MIL53(Al).BDTA
Formula	C14 H9 Al N O5 S2
Calculated formula	C14 H9 Al N O5 S2
Title of publication	Inclusion of Thiazyl Radicals in Porous Crystalline Materials
Authors of publication	Storm V. Potts; Leonard J. Barbour; Delia A. Haynes; Jeremy M. Rawson; Gareth O. Lloyd
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12948 - 12951
a	13.8911 ± 0.00069 Å
b	15.95423 ± 0.00097 Å
c	6.60176 ± 0.00022 Å
α	90°
β	91.6993 ± 0.0041°
γ	90°
Cell volume	1462.45 ± 0.12 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor R(I) for significantly intense reflections	0.05234
Goodness-of-fit parameter for all reflections	4.591
Method of determination	powder diffraction
Diffraction radiation wavelength	1.54056 Å
Diffraction radiation type	CuKα~1~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4106604.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'	4106604.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106604.cif
53406	2012-04-19	cif/ Adding structures of 4106604 via cif-deposit CGI script.	4106604.cif