Crystallography Open Database

Information card for entry 4003201

Preview

Coordinates	4003201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.5 H12 O12 Sc2
Calculated formula	C28.5 H12 O12 Sc2
Title of publication	Pore Shape Modification of a Microporous Metal‒Organic Framework Using High Pressure: Accessing a New Phase with Oversized Guest Molecules
Authors of publication	McKellar, Scott C.; Sotelo, Jorge; Greenaway, Alex; Mowat, John P. S.; Kvam, Odin; Morrison, Carole A.; Wright, Paul A.; Moggach, Stephen A.
Journal of publication	Chemistry of Materials
Year of publication	2016
Journal volume	28
Journal issue	2
Pages of publication	466
a	8.779 ± 0.003 Å
b	20.742 ± 0.003 Å
c	34.287 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	6243 ± 3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Ambient diffracton pressure	200000 kPa
Number of distinct elements	4
Space group number	70
Hermann-Mauguin space group symbol	F d d d :2
Hall space group symbol	-F 2uv 2vw
Residual factor for all reflections	0.0973
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for all reflections	0.1602
Weighted residual factors for significantly intense reflections	0.1284
Weighted residual factors for all reflections included in the refinement	0.1602
Goodness-of-fit parameter for all reflections included in the refinement	0.8839
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
231424 (current)	2019-11-22	cif/ Adding structures of 4003191, 4003192, 4003193, 4003194, 4003195, 4003196, 4003197, 4003198, 4003199, 4003200, 4003201, 4003202, 4003203 via cif-deposit CGI script.	4003201.cif