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
C49H52Cl2MnN24O11
InChI=1/2C24H26N12.CH4O.2ClHO.Mn.8H2O/c2*25-21(17-7-1-3-13-29-17)33-35-23(27)19-11-5-9-15(31-19)16-10-6-12-20(32-16)24(28)36-34-22(26)18-8-2-4-14-30-18;3*1-2;;;;;;;;;/h2*1-14,23,33-34,36H,25-28H2;2H,1H3;2*2H;;8*1H2/q2*-1;;;;+2;;;;;;;;
| Identification Number: | 10.5258/ecrystals/994 |
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| Controlled Keywords: | supramolecular compounds, manganese compounds |
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| Date Created: | 28 April 2004 |
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| Deposited On: | 08 Nov 2013 16:39 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C49 H52 Cl2 Mn N24 O11 |
| Crystal morphology | Block |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 11.9934(19) |
| Cell length b | 13.9655(13) |
| Cell length c | 17.1114(8) |
| Cell angle alpha | 93.943(7) |
| Cell angle beta | 105.572(9) |
| Cell angle gamma | 90.990(12) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0724 |
| R Factor (Obs) | 0.0411 |
| R Factor (All) | 0.0515 |
| Weighted R Factor (Obs) | 0.1069 |
| Weighted R Factor (All) | 0.1128 |
Citation: Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2004) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/994)
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