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
InChI=1/12C2H2N.3ClHO.3Cu.9H2O/c12*1-2-3;3*1-2;;;;;;;;;;;;/h12*1,3H;3*2H;;;;9*1H2/q12*-1;;;;3*+4;;;;;;;;;
| Identification Number: | 10.5258/ecrystals/1044 |
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| Controlled Keywords: | copper complexes |
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| Date Created: | 24 July 2001 |
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| Deposited On: | 24 Feb 2010 14:16 |
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| Deposited By: | Mr Steve Lamond |
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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 formula | C8 H12 Cl Cu N4 O4 |
| Crystal morphology | |
| Crystal system | Orthorhombic |
| Space group symbol | Pna2(1) |
| Cell length a | 23.868(5) |
| Cell length b | 8.3390(17) |
| Cell length c | 20.378(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(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)
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