Sample Originator: Francesco Devillanovaa, Carla Aragonia and Massimiliano Arcaa.
Data Collection: Michael B. Hursthouseb
Structure Determination: Susanne L. Huthb.
Universita Degli Studi Di Cagliari, Italya
University of Southamptonb
C28H33N3Ni1O5P2S4
InChI=1/C8H14N2O2.C8H11O2PS2.C8H10O2PS.C5H5N2.CH4.2Ni.H2S/c1-7(12-11-2)10-8-3-5-9-6-4-8;1-9-7-3-5-8(6-4-7)11(12,13)10-2;1-9-7-3-5-8(6-4-7)11(12)10-2;6-5-1-3-7-4-2-5;;;;/h3-8H,10H2,1-2H3;3-6,11H,1-2H3;3-6H,1-2H3;1-4,6H;1H4;;;1H2/q-1;-2;-1;;;+2;+3;/p-1/t7-;;;;;;;/m0......./s1
| Identification Number: | 10.5258/ecrystals/229 |
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| Date Created: | 12 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
pseudosymmetry, modelled 50% disorder, includes a molecule of MeOH solvent
Data collection parameters
| Chemical formula | C28 H33 N3 Ni O5 P2 S4 |
| Crystal morphology | Slab |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 8.8804(2) |
| Cell length b | 14.1275(4) |
| Cell length c | 14.1255(3) |
| Cell angle alpha | 91.749(2) |
| Cell angle beta | 107.376(2) |
| Cell angle gamma | 107.3820(10) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0419 |
| R Factor (All) | 0.0756 |
| Weighted R Factor (Obs) | 0.0895 |
| Weighted R Factor (All) | 0.1031 |
Citation: Devillanova, Francesco and Aragoni, Carla and Arca, Massimiliano and Hursthouse, Michael B. and Huth, Susanne L. (2006) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/229)
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