Crystallography Open Database

Information card for entry 4331502

Preview

Coordinates	4331502.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H37 Cl3 Cu2 N12 O14
Calculated formula	C32 H37 Cl3 Cu2 N12 O14
SMILES	C1[N]23Cc4ccn5CCn6ccc7C[N]89Cc%10ccn%11CCn%12ccc1[n]%12[Cu]3([n]45)([n]1c(C2)cccc1)[OH][Cu]9([n]67)([n]%10%11)[n]1c(C8)cccc1.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O
Title of publication	Proton NMR Spectroscopy and Magnetic Properties of a Solution-Stable Dicopper(II) Complex Bearing a Single μ-Hydroxo Bridge
Authors of publication	Koval, Iryna A.; van der Schilden, Karlijn; Schuitema, Anna Maria; Gamez, Patrick; Belle, Catherine; Pierre, Jean-Louis; Lüken, Matthias; Krebs, Bernt; Roubeau, Olivier; Reedijk, Jan
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Journal issue	12
Pages of publication	4372 - 4382
a	21.826 ± 0.004 Å
b	12.189 ± 0.002 Å
c	17.687 ± 0.004 Å
α	90°
β	117.47 ± 0.03°
γ	90°
Cell volume	4174.9 ± 1.8 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0923
Residual factor for significantly intense reflections	0.0512
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1447
Goodness-of-fit parameter for all reflections included in the refinement	0.858
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
179418 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/15.	4331502.cif
97662	2014-01-29	cif/ Adding structures of 4331502 via cif-deposit CGI script.	4331502.cif