C~72~H~64~Mn~4~N~36~, 9(CH~3~NO~2~), 8(ClO~4~), 3(H~2~O)

Sample Originator: Craig J. Matthewsa.

Data Collection: Peter N. Hortonb and Michael B. Hursthouseb

Structure Determination: Peter N. Hortonb.

Nottingham Trent Universitya
University of Southamptonb



Identification Number:10.5258/ecrystals/1068
Controlled Keywords:structures of transition-metal organic compounds
Date Created:03 December 2004
Deposited On:28 Mar 2012 12:55
Deposited By:Mr Steve Lamond

Depositor Comments

All hydrogen atoms were fixed. There was a little disorder involved in the solvent molecules and anions It was not possible to determine the hydrogen atom positions of the disordered water molecule, but they have been included in the formula to allow for accurate density calculation.

Data collection parameters

Chemical formulaC81 H97 Cl8 Mn4 N45 O53
Crystal morphologyBlock
Crystal systemmonoclinic
Space group symbolP2(1)/c
Cell length a25.134(6)
Cell length b25.332(9)
Cell length c20.455(9)
Cell angle alpha90.00
Cell angle beta111.540(14)
Cell angle gamma90.00
Data collection temperature120(2)

Refinement results

Solution figure of merit0.1167
R Factor (Obs)0.0733
R Factor (All)0.1052
Weighted R Factor (Obs)0.1448
Weighted R Factor (All)0.1579

Citation: Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2004) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1068)
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