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CAGLIARI 149 - C56H48N8Ni1O4P2S4

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
Date Created:14 December 2006
Deposited On:21 Jan 2008 15:30
Deposited By:Mrs L. Susanne Coles (née) Huth

Data collection parameters

Chemical formulaC56 H48 N8 Ni O4 P2 S4
Crystal morphologyLath
Crystal systemTriclinic
Space group symbolP-1
Cell length a9.2767(11)
Cell length b10.467(2)
Cell length c15.0969(13)
Cell angle alpha79.283(13)
Cell angle beta84.701(8)
Cell angle gamma65.476(16)
Data collection temperature120(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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