Sample Originator: Francesco Devillanovaa, Carla Aragonia and Massimiliano Arcaa.
Data Collection: Susanne L. Huthb
Structure Determination: Susanne L. Huthb and Michael B. Hursthouseb.
Universita Degli Studi Di Cagliari, Italya
University of Southamptonb
C21H22Fe0.5N1Ni0.5O2P1S2
InChI=1/C12H10N.C9H13O2PS2.Fe.Ni/c1-2-4-11(3-1)5-6-12-7-9-13-10-8-12;1-3-11-12(13,14)9-6-4-8(10-2)5-7-9;;/h1-10H;4-7,12H,3H2,1-2H3;;/q;-2;;+2/b6-5+;;;
| Identification Number: | 10.5258/ecrystals/231 |
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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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Data collection parameters
| Chemical formula | C21 H22 Fe0.50 N Ni0.50 O2 P S2 |
| Crystal morphology | Block |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 9.1961(3) |
| Cell length b | 10.5439(4) |
| Cell length c | 12.5033(4) |
| Cell angle alpha | 113.948(2) |
| Cell angle beta | 98.202(2) |
| Cell angle gamma | 95.732(2) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0421 |
| R Factor (All) | 0.0734 |
| Weighted R Factor (Obs) | 0.0849 |
| Weighted R Factor (All) | 0.0955 |
Citation: Devillanova, Francesco and Aragoni, Carla and Arca, Massimiliano and Huth, Susanne L. and Hursthouse, Michael B. (2006) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/231)
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