Crystallography Open Database

Information card for entry 7057208

Preview

Coordinates	7057208.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H18.6 Cl Cu N3 Na O4.8 P2
Calculated formula	C14 H17 Cl Cu N3 Na O4.8 P2
SMILES	C([N]12Cc3cccc[n]3[Cu]23([n]2c(C1)cccc2)Cl)P(=O)(CP(=O)[O-])O3.O.[Na+]
Title of publication	Complexes of phosphonate and phosphinate derivatives of dipicolylamine
Authors of publication	Hlinová, Veronika; Jaroš, Adam; David, Tomáš; Císařová, Ivana; Kotek, Jan; Kubíček, Vojtěch; Hermann, Petr
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	10
Pages of publication	7713
a	8.4334 ± 0.0003 Å
b	8.5412 ± 0.0004 Å
c	14.2914 ± 0.0006 Å
α	86.225 ± 0.002°
β	77.544 ± 0.002°
γ	73.399 ± 0.002°
Cell volume	963.29 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.1309
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
230196 (current)	2019-11-17	cif/ Updating files of 7057202, 7057203, 7057204, 7057205, 7057206, 7057207, 7057208, 7057209, 7057210, 7057211 Original log message: Adding full bibliography for 7057202--7057211.cif.	7057208.cif
207123	2018-03-27	cif/ Adding structures of 7057202, 7057203, 7057204, 7057205, 7057206, 7057207, 7057208, 7057209, 7057210, 7057211 via cif-deposit CGI script.	7057208.cif