Crystallography Open Database

Information card for entry 1544007

Preview

Coordinates	1544007.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(PNP)NiCOOFe(PNP)
Formula	C53 H80 Fe N2 Ni O2 P4
Calculated formula	C53 H80 Fe N2 Ni O2 P4
SMILES	[Ni]12(C3=[O][Fe]45([P](c6c(N4c7c([P]5(C(C)C)C(C)C)cc(cc7)C)ccc(c6)C)(C(C)C)C(C)C)[O]3)[P](c3c(N2c2c([P]1(C(C)C)C(C)C)cc(cc2)C)ccc(c3)C)(C(C)C)C(C)C
Title of publication	Carbon dioxide binding at a Ni/Fe center: synthesis and characterization of Ni(η1-CO2-κC) and Ni-μ-CO2-κC:κ2O,O′-Fe
Authors of publication	Yoo, Changho; Lee, Yunho
Journal of publication	Chem. Sci.
Year of publication	2017
Journal volume	8
Journal issue	1
Pages of publication	600
a	10.1896 ± 0.0005 Å
b	26.231 ± 0.0013 Å
c	20.6309 ± 0.001 Å
α	90°
β	100.088 ± 0.0017°
γ	90°
Cell volume	5429.1 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1049
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.307
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
191539 (current)	2017-02-04	cif/ Updating files of 1544006, 1544007 Original log message: Adding full bibliography for 1544006--1544007.cif.	1544007.cif
186100	2016-09-01	cif/ Adding structures of 1544006, 1544007 via cif-deposit CGI script.	1544007.cif