Sample Originator: Francesco Devillanovaa, Carla Aragonia and Massimiliano Arcaa.
Data Collection: Louise Maleb, Ross Harringtonc and Bill Cleggc
Structure Determination: Susanne L. Huthb and Michael B. Hursthouseb.
Universita Degli Studi Di Cagliari, Italya
University of Southamptonb
University of Newcastlec
C40H52N1Ni1S4
InChI=1/C16H36N.C12H10S2.C12H8S2.Ni/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;2*13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11;/h5-16H2,1-4H3;1-7,13H,8H2;1-8H;/q;;;+1/p-1
| Identification Number: | 10.5258/ecrystals/232 |
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| Date Created: | 13 December 2006 |
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| Deposited On: | 21 Jan 2008 15:29 |
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| Deposited By: | Mrs L. Susanne Coles (née) Huth |
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Depositor Comments
Collected at Daresbury Station 9.8
Data collection parameters
| Chemical formula | C40 H52 N Ni S4 |
| Crystal morphology | |
| Crystal system | Orthorhombic |
| Space group symbol | P2(1)2(1)2(1) |
| Cell length a | 12.113(5) |
| Cell length b | 16.307(6) |
| Cell length c | 19.257(8) |
| 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) | 0.0529 |
| R Factor (All) | 0.0679 |
| Weighted R Factor (Obs) | 0.1220 |
| Weighted R Factor (All) | 0.1317 |
Citation: Devillanova, Francesco and Aragoni, Carla and Arca, Massimiliano and Male, Louise and Harrington, Ross and Clegg, Bill and Huth, Susanne L. and Hursthouse, Michael B. (2006) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/232)
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