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
C81H97Cl8Mn4N45O53
InChI=1/2C36H38N18.8CH4NO2.2CH2.5ClHO2.6ClHO.4Mn.H2N2O2.H2O3.3O2.26H2O.2H2/c2*37-31(25-13-5-11-23(45-25)21-9-1-3-19-43-21)49-51-33(39)27-15-7-17-29(47-27)35(41)53-54-36(42)30-18-8-16-28(48-30)34(40)52-50-32(38)26-14-6-12-24(46-26)22-10-2-4-20-44-22;8*1-2(3)4;;;5*1-3-2;6*1-2;;;;;1-4-2-3;1-3-2;3*1-2;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h2*1-20,31-36H,37-42H2;8*1H3,(H,3,4);2*1H2;5*2H;6*2H;;;;;1H2;1-2H;;;;26*1H2;2*1H/q2*-6;;;;;;;;;;;;;;;;;;;;;;2*+2;2*+4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
| Identification Number: | 10.5258/ecrystals/1068 |
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| Controlled Keywords: | structures of transition-metal organic compounds |
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| Date Created: | 03 December 2004 |
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| Deposited On: | 28 Mar 2012 12:55 |
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| Deposited By: | Mr Steve Lamond |
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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 formula | C81 H97 Cl8 Mn4 N45 O53 |
| Crystal morphology | Block |
| Crystal system | monoclinic |
| Space group symbol | P2(1)/c |
| Cell length a | 25.134(6) |
| Cell length b | 25.332(9) |
| Cell length c | 20.455(9) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 111.540(14) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.1167 |
| 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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