Crystallography Open Database

Information card for entry 4517518

Preview

Coordinates	4517518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H4 Ca2 O10
Calculated formula	C11 H4 Ca2 O10
SMILES	C1(=O)C(=O)C([O-])=C1[O-].CC#C.O.[Ca+2].C1(=O)C(=O)C([O-])=C1[O-].O.[Ca+2]
Title of publication	Calcium-Based Metal-Organic Framework for Simultaneous Capture of Trace Propyne and Propadiene from Propylene.
Authors of publication	Li, Liangying; Guo, Lidong; Zheng, Fang; Zhang, Zhiguo; Yang, Qiwei; Yang, Yiwen; Ren, Qilong; Bao, Zongbi
Journal of publication	ACS applied materials & interfaces
Year of publication	2020
a	19.916 ± 0.004 Å
b	18.697 ± 0.004 Å
c	7.67 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2856.1 ± 1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1406
Weighted residual factors for all reflections included in the refinement	0.1421
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
268283 (current)	2021-08-30	cif/4: Fixing Z values and formulae	4517518.cif
249734	2020-03-27	cif/ Adding structures of 4517518 via cif-deposit CGI script.	4517518.cif