01SRC630 - C8H12ClCuN4O4 3[Cu(NCMe)4 . ClO4

Sample Originator: Ian A. Fallisa.

Data Collection: Simon J. Colesb and Michael B. Hursthouseb

Structure Determination: Simon J. Colesb.

Cardiff Universitya
University of Southamptonb

C8H12ClCuN4O4 3[Cu(NCMe)4 . ClO4


Identification Number:10.5258/ecrystals/1044
Controlled Keywords:copper complexes
Date Created:24 July 2001
Deposited On:24 Feb 2010 14:16
Deposited By:Mr Steve Lamond

Depositor Comments

Original electronic data files have been lost so OCR software was used to obtain atomic coordinates and ADPS to generate res and cif. No hydrogen atoms were located for the methyl groups but were included in the formula.

Data collection parameters

Chemical formulaC8 H12 Cl Cu N4 O4
Crystal morphology
Crystal systemOrthorhombic
Space group symbolPna2(1)
Cell length a23.868(5)
Cell length b8.3390(17)
Cell length c20.378(4)
Cell angle alpha90.00
Cell angle beta90.00
Cell angle gamma90.00
Data collection temperature120(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0511
R Factor (All)0.1177
Weighted R Factor (Obs)0.0774
Weighted R Factor (All)0.0937

Citation: Fallis, Ian A. and Coles, Simon J. and Hursthouse, Michael B. (2001) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1044)
Export as: oreChem EndNote BibTeX ASCII Citation

Repository Staff Only: item control page