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
C26H35Cl3Mn2N13O21.50
InChI=1/C24H25N11O.CH4NO2.2CH4.3ClHO.2Mn.H2N2O4.14H2O/c25-21(17-7-1-3-13-28-17)32-33-22(26)18-11-5-9-15(30-18)16-10-6-12-19(31-16)23(27)34-35-24(36)20-8-2-4-14-29-20;1-2(3)4;;;3*1-2;;;3-1-5-6-2-4;;;;;;;;;;;;;;/h1-14,21-24,35H,25-27H2;1H3,(H,3,4);2*1H4;3*2H;;;1,3H;14*1H2/q-4;;;;;;;2*+2;;;;;;;;;;;;;;;
| Identification Number: | 10.5258/ecrystals/1067 |
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| Controlled Keywords: | structures of transition-metal organic compounds |
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| Date Created: | 01 December 2004 |
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| Deposited On: | 28 Mar 2012 12:54 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
There was some disordered solvent, including a half occupied water molecule.
Data collection parameters
| Chemical formula | C26 H35 Cl3 Mn2 N13 O21.50 |
| Crystal morphology | Slab |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 9.1978(8) |
| Cell length b | 12.711(4) |
| Cell length c | 18.081(5) |
| Cell angle alpha | 88.34(2) |
| Cell angle beta | 80.737(12) |
| Cell angle gamma | 86.262(14) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.1002 |
| R Factor (Obs) | 0.0943 |
| R Factor (All) | 0.1575 |
| Weighted R Factor (Obs) | 0.2176 |
| Weighted R Factor (All) | 0.2472 |
Citation: Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2004) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1067)
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