Crystallography Open Database

Information card for entry 4001631

Preview

Coordinates	4001631.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H84 Br24 Cr12 O110 Si W12
Calculated formula	C48 Br25 Cr12 O104 Si0.5 W12
Title of publication	Selective Sorption of Olefins by Halogen-Substituted Macrocation-Polyoxometalate Porous Ionic Crystals
Authors of publication	Uchida, Sayaka; Eguchi, Ryo; Nakamura, Shinnosuke; Ogasawara, Yoshiyuki; Kurosawa, Noriyuki; Mizuno, Noritaka
Journal of publication	Chemistry of Materials
Year of publication	2012
Journal volume	24
Journal issue	2
Pages of publication	325
a	30.2018 ± 0.0002 Å
b	17.6117 ± 0.0001 Å
c	32.5763 ± 0.0003 Å
α	90°
β	102.375°
γ	90°
Cell volume	16924.9 ± 0.2 Å³
Cell temperature	153.1 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.3669
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
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.	4001631.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001631.cif
51853	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4001630, 4001631 via cif-deposit CGI script.	4001631.cif