Sample Originator: Paul D. Smitha.
Data Collection: Mark E. Lightb and Michael B. Hursthouseb
Structure Determination: Mark E. Lightb.
Manchester Metropolitan Universitya
University of Southamptonb
C21H31N4NiO6.5S2
InChI=1/2C21H30N4O2S2.2Ni.9H2O/c2*1-14-6-16(20(28)18(8-14)12-24-26)10-22-4-3-5-23-11-17-7-15(2)9-19(13-25-27)21(17)29;;;;;;;;;;;/h2*6-9,24-29H,3-5,10-13H2,1-2H3;;;9*1H2/q2*-2;2*+4;;;;;;;;;/p-4
| Identification Number: | 10.5258/ecrystals/1215 |
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| Controlled Keywords: | chelates, nickel compounds |
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| Date Created: | 29 May 2003 |
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| Deposited On: | 16 Feb 2010 12:45 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were placed in idealised positions and refined using a riding model. It was not possible to accurately locate the H atoms of the water molecules, however they have been included in the empirical formula.
Data collection parameters
| Chemical formula | C21 H31 N4 Ni O6.50 S2 |
| Crystal morphology | |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 8.2431(5) |
| Cell length b | 17.0179(11) |
| Cell length c | 19.4384(12) |
| Cell angle alpha | 74.385(2) |
| Cell angle beta | 83.143(3) |
| Cell angle gamma | 82.030(4) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0662 |
| R Factor (All) | 0.1022 |
| Weighted R Factor (Obs) | 0.1761 |
| Weighted R Factor (All) | 0.1971 |
Citation: Smith, Paul D. and Light, Mark E. and Hursthouse, Michael B. (2003) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1215)
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