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
C56H48N8Ni1O4P2S4
InChI=1/C15H12N3.C8H12O2PS2.C5H5N.Ni/c1-3-7-12(8-4-1)14-15(18-17-11-16-14)13-9-5-2-6-10-13;1-9-7-3-5-8(6-4-7)11(12,13)10-2;1-2-4-6-5-3-1;/h1-11,18H;3-6,11-12H,1-2H3;1-5H;/q2*-1;;+3
| Identification Number: | 10.5258/ecrystals/243 |
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| Date Created: | 14 December 2006 |
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| Deposited On: | 21 Jan 2008 15:30 |
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| Deposited By: | Mrs L. Susanne Coles (née) Huth |
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Data collection parameters
| Chemical formula | C56 H48 N8 Ni O4 P2 S4 |
| Crystal morphology | Lath |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 9.2767(11) |
| Cell length b | 10.467(2) |
| Cell length c | 15.0969(13) |
| Cell angle alpha | 79.283(13) |
| Cell angle beta | 84.701(8) |
| Cell angle gamma | 65.476(16) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0416 |
| R Factor (All) | 0.0573 |
| Weighted R Factor (Obs) | 0.0918 |
| Weighted R Factor (All) | 0.0991 |
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/243)
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