Crystallography Open Database

Information card for entry 1517270

Preview

Coordinates	1517270.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H54 Cl4 N4 O2 P2 Zn2
Calculated formula	C61 H54 Cl4 N4 O2 P2 Zn2
SMILES	[Zn]1(Cl)(Cl)[N](=Cc2c(O1)ccc(c2)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CC[N]1[Zn](Cl)(Cl)Oc2c(C=1)cc(cc2)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.n1ccccc1
Title of publication	Improving carbon capture from power plant emissions with zinc- and cobalt-based catalysts
Authors of publication	Lippert, Cameron A.; Liu, Kun; Sarma, Moushumi; Parkin, Sean R.; Remias, Joseph E.; Brandewie, Christine M.; Odom, Susan A.; Liu, Kunlei
Journal of publication	Catal. Sci. Technol.
Year of publication	2014
Journal volume	4
Journal issue	10
Pages of publication	3620
a	12.4064 ± 0.0002 Å
b	17.4016 ± 0.0003 Å
c	25.8891 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	5589.23 ± 0.17 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0341
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517270.cif
124650	2014-10-06	cif/ Updating files of 1517270 Original log message: Adding full bibliography for 1517270.cif.	1517270.cif
121046	2014-08-01	cif/ Adding structures of 1517270 via cif-deposit CGI script.	1517270.cif