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
C122H118Cl10Mn9N58O60
InChI=1/C13H13N5O2.C10H12N5O.C6H9N4.C2H3N.4ClHO.3Mn.9H2O/c14-12(10-5-1-2-7-15-10)17-18-13(20)11-6-3-4-9(8-19)16-11;1-2-7(11)10(16)15-14-9(12)8-5-3-4-6-13-8;7-6(10-8)5-3-1-2-4-9-5;1-2-3;4*1-2;;;;;;;;;;;;/h1-7,12H,8,14H2,(H-,16,17,18,20);2-6,9,15-16H,1,12H2;1-4,6H,7-8H2;1H3;4*2H;;;;9*1H2/q-2;2*-1;;;;;;;2*+3;;;;;;;;;/p-2/b;10-7-;;;;;;;;;;;;;;;;;;
| Identification Number: | 10.5258/ecrystals/970 |
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| Controlled Keywords: | manganese compounds, supramolecular assemblies |
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| Date Created: | 17 March 2003 |
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| Deposited On: | 08 Nov 2013 16:24 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C122 H118 Cl10 Mn9 N58 O60 |
| Crystal morphology | |
| Crystal system | Tetragonal |
| Space group symbol | I-4 |
| Cell length a | 18.497(5) |
| Cell length b | 18.497(5) |
| Cell length c | 24.801(5) |
| Cell angle alpha | 90.000(5) |
| Cell angle beta | 90.000(5) |
| Cell angle gamma | 90.000(5) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0934 |
| R Factor (Obs) | 0.1341 |
| R Factor (All) | 0.2096 |
| Weighted R Factor (Obs) | 0.2755 |
| Weighted R Factor (All) | 0.3120 |
Citation: Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2003) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/970)
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