Crystallography Open Database

Information card for entry 1550335

Preview

Coordinates	1550335.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 Ca O6
Calculated formula	C4 Ca O5.9999
Title of publication	Molecular sieving of ethylene from ethane using a rigid metal-organic framework
Authors of publication	Rui-Biao Lin; Libo Li; Hao-Long Zhou; Hui Wu; Chaohui He; Shun Li; Rajamani Krishna; Jinping Li; Wei Zhou; Banglin Chen
Journal of publication	Nature Materials
Year of publication	2018
Journal volume	17
Pages of publication	1128 - 1133
a	13.575 ± 0.002 Å
b	13.575 ± 0.002 Å
c	7.687 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1416.6 ± 0.5 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	122
Hermann-Mauguin space group symbol	I -4 2 d
Hall space group symbol	I -4 2bw
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.1734
Weighted residual factors for all reflections included in the refinement	0.1734
Goodness-of-fit parameter for all reflections included in the refinement	1.225
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
231202 (current)	2019-11-22	cif/1/55/ (saulius@koala.ibt.lt) Fixing incorrectly entered DOIs.	1550335.cif
212381	2018-12-05	cif/ Adding structures of 1550335 via cif-deposit CGI script.	1550335.cif