C~21~H~22~N~4~NiO~2~S~2~, 4.5(H~2~ O)

Sample Originator: Paul D. Smitha.

Data Collection: Mark E. Lightb and Michael B. Hursthouseb

Structure Determination: Mark E. Lightb.

Manchester Metropolitan Universitya
University of Southamptonb



Identification Number:10.5258/ecrystals/1215
Controlled Keywords:chelates, nickel compounds
Date Created:29 May 2003
Deposited On:16 Feb 2010 12:45
Deposited By:Mr Steve Lamond

Depositor Comments

All hydrogen atoms were placed in idealised positions and refined using a riding model. It was not possible to accurately locate the H atoms of the water molecules, however they have been included in the empirical formula.

Data collection parameters

Chemical formulaC21 H31 N4 Ni O6.50 S2
Crystal morphology
Crystal systemtriclinic
Space group symbolP-1
Cell length a8.2431(5)
Cell length b17.0179(11)
Cell length c19.4384(12)
Cell angle alpha74.385(2)
Cell angle beta83.143(3)
Cell angle gamma82.030(4)
Data collection temperature120(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0662
R Factor (All)0.1022
Weighted R Factor (Obs)0.1761
Weighted R Factor (All)0.1971

Citation: Smith, Paul D. and Light, Mark E. and Hursthouse, Michael B. (2003) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1215)
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