Crystallography Open Database

Information card for entry 4503221

Preview

Coordinates	4503221.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[aquodichloro(pyrazino[2,3-f][1,10]phenanthroline-2,3-diamide) copper(II)] hydrate
Formula	C16 H14 Cl2 Cu N6 O4
Calculated formula	C16 H14 Cl2 Cu N6 O4
SMILES	[Cu]1(Cl)([OH2])([n]2cccc3c2c2[n]1cccc2c1nc(c(nc31)C(=O)N)C(=O)N)Cl.O
Title of publication	New Network Structures from Cu(II) Complexes of Chelating Ligands with Appended Hydrogen Bonding Sites
Authors of publication	Stephenson, Maria D.; Prior, Timothy J.; Hardie, Michaele J.
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	2
Pages of publication	643
a	8.7086 ± 0.0017 Å
b	9.99 ± 0.002 Å
c	11.409 ± 0.002 Å
α	99.45 ± 0.03°
β	105.88 ± 0.03°
γ	101.96 ± 0.03°
Cell volume	907.9 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1579
Weighted residual factors for all reflections included in the refinement	0.171
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179563 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/32.	4503221.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503221.cif
41426	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503221, 4503222, 4503223, 4503224, 4503225, 4503226, 4503227 via cif-deposit CGI script.	4503221.cif