Crystallography Open Database

Information card for entry 4115866

Preview

Coordinates	4115866.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu2(OH)(BPAN)](ClO4)3 (1).
Formula	C24 H27 Cl3 Cu2 N6 O13
Calculated formula	C24 H25 Cl3 Cu2 N6 O13
SMILES	[Cu]123[OH][Cu]45[n]6c(ccc7ccc([n]1c67)C[NH]2CCc1[n]3cccc1)C[NH]4CCc1[n]5cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
Title of publication	Modeling Carboxylate-Bridged Dinuclear Active Sites in Metalloenzymes Using a Novel Naphthyridine-Based Dinucleating Ligand
Authors of publication	Chuan He; Stephen J. Lippard
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	184 - 185
a	18.4753 ± 0.0002 Å
b	24.7873 ± 0.0005 Å
c	13.8827 ± 0.0003 Å
α	90°
β	103.98 ± 0.001°
γ	90°
Cell volume	6169.3 ± 0.2 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0984
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1382
Weighted residual factors for all reflections included in the refinement	0.1594
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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
178929 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/58.	4115866.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115866.cif
70418	2012-12-24	cif/ Adding structures of 4115866 via cif-deposit CGI script.	4115866.cif