Crystallography Open Database

Information card for entry 2104979

Preview

Coordinates	2104979.cif
Original IUCr paper	HTML

Structure parameters

Formula	C6 H4 Se2 Tl2
Calculated formula	C3 H2 Se Tl
Title of publication	Hidden superlattice in Tl~2~(SC~6~H~4~S) and Tl~2~(SeC~6~H~4~Se) solved from powder X-ray diffraction
Authors of publication	Stone, Kevin H.; Turner, Dayna L.; Singh, Mayank Pratap; Vaid, Thomas P.; Stephens, Peter W.
Journal of publication	Acta Crystallographica Section B
Year of publication	2011
Journal volume	67
Journal issue	5
Pages of publication	409 - 415
a	6.67438 ± 0.00008 Å
b	6.84998 ± 0.00008 Å
c	9.82649 ± 0.0001 Å
α	72.513 ± 0.002°
β	84.79 ± 0.002°
γ	88.659 ± 0.003°
Cell volume	426.725 ± 0.01 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Goodness-of-fit parameter for all reflections	2.785
Method of determination	powder diffraction
Diffraction radiation wavelength	0.699855 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2104979.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'	2104979.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2104979.cif
29204	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 2104978, 2104979 via cif-deposit CGI script.	2104979.cif