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
C58H50Cl4Mn3N26O16
InChI=1/C15H15N7.Cl2.ClHO.2Mn.O2.6H2O/c1-2-10(16)14(17)21-22-15(18)13-8-5-7-12(20-13)11-6-3-4-9-19-11;2*1-2;;;1-2;;;;;;/h2-9,15H,1,17-18H2;;2H;;;;6*1H2/q-2;;;2*+1;;;;;;;/b14-10-;;;;;;;;;;;
| Identification Number: | 10.5258/ecrystals/1064 |
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| Controlled Keywords: | structures of transition-metal organic compounds |
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| Date Created: | 01 March 2005 |
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| Deposited On: | 28 Mar 2012 12:53 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
One of the perchlorate anions was disordered over two sites.
There was some highly disordered solvent for which it was not possible to model and thus was removed using the SQUEEZE program.
Data collection parameters
| Chemical formula | C58 H50 Cl4 Mn3 N26 O16 |
| Crystal morphology | |
| Crystal system | tetragonal |
| Space group symbol | P4(2)/mbc |
| Cell length a | 22.060(3) |
| Cell length b | 22.060(3) |
| Cell length c | 19.537(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0760 |
| R Factor (Obs) | 0.0871 |
| R Factor (All) | 0.1472 |
| Weighted R Factor (Obs) | 0.2465 |
| Weighted R Factor (All) | 0.2819 |
Citation: Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1064)
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