Sample Originator: Scott S. Turnera.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Surreya
University of Southamptonb
C38H22CoN10NiS4
InChI=1/C16H19N8S8.6C15H11N3.C14H18N4S8.C8H11N2S2.C8H9N2.3C8H7N2.C5H12N2.C4H2N2S2.C4N2S2.C2H2S3.C2H2.CHN.5Co.3N2.H3N.7Ni.2H2S.S/c1-7-16(21-6-18)4-8-10(19)22-12(8)25-27-29-31-9(11(31)20)5-15(2-3-17)13-23-24(13)14(15)26-28-30-32(7)16;6*1-3-10-16-12(6-1)14-8-5-9-15(18-14)13-7-2-4-11-17-13;1-3-6-7(4-5-16-15)9(8(6)21-19)22-25-26-24-14-10(12(14,2)23-20)13(14)11-17-18(11)13;1-2-3-4-7(6-12-11)5-8-9-10-8;4*1-2-7(9)8-5-3-4-6-10-8;1-2-3-4-5-7-6;2*5-1-3(7)4(8)2-6;3-1-2-5-4;2*1-2;;;;;;3*1-2;;;;;;;;;;;/h5,13-14,20-21,23H,2,4,6,18H2,1H3,(H2,19,22);6*1-11H;3,10-11,16-17,19-20H,1,4-5,15H2,2H3;7-10H,4-5H2,1H3;2-6,9H,1H3;3*2-6H,1H2;2,7H,1,3-6H2;7-8H;;1-2H;1-2H;1H;;;;;;;;;1H3;;;;;;;;2*1H2;/q;;;;;;;;5*-1;;;;-1;;;;;;2*+2;;;;;;;3*+1;2*+2;;;/p-5/b;;;;;;;;;7-2-;;;;;4-3-;;;;;;;;;;;;;;;;;;;;;;;/t13-,14?,15?,16-,24?;;;;;;;10?,11?,12?,13-,14?,18?;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m1......1............................../s1
| Controlled Keywords: | conductors |
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| Date Created: | 28 October 2005 |
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| Deposited On: | 17 Feb 2010 13:51 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
Three of the four nickel (mnt) salts were disordered over 2 main sites each.
Data collection parameters
| Chemical formula | C38 H22 Co N10 Ni S4 |
| Crystal morphology | Slab |
| Crystal system | monoclinic |
| Space group symbol | C2 |
| Cell length a | 34.2891(18) |
| Cell length b | 23.6591(13) |
| Cell length c | 17.9551(10) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 97.920(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.6863 |
| R Factor (Obs) | 0.0645 |
| R Factor (All) | 0.1699 |
| Weighted R Factor (Obs) | 0.1206 |
| Weighted R Factor (All) | 0.1613 |
Citation: Turner, Scott S. and Horton, Peter N. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1168/)
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