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
C86H78Cl10Mn5N46O40
InChI=1/2C43H47N23.Cl2.ClHO3.10ClHO2.6ClHO.5Mn.H2O4.11O2.21H2O/c2*44-36(28-14-5-12-26(54-28)24-10-1-3-22-52-24)59-61-38(46)30-16-7-18-32(56-30)40(48)63-65-42(50)34-20-9-21-35(58-34)43(51)66-64-41(49)33-19-8-17-31(57-33)39(47)62-60-37(45)29-15-6-13-27(55-29)25-11-2-4-23-53-25;1-2;1-3-4-2;10*1-3-2;6*1-2;;;;;;1-3-4-2;11*1-2;;;;;;;;;;;;;;;;;;;;;/h2*1-23,36-43H,44-51H2;;2H;10*2H;6*2H;;;;;;1-2H;;;;;;;;;;;;21*1H2/q2*-8;;;;;;;;;;;;;;;;;;;2*+2;3*+4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/t36?,37?,38?,39?,40-,41?,42-,43?;36?,37?,38?,39?,40-,41?,42-,43-;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/m11......................................................../s1
| Identification Number: | 10.5258/ecrystals/1069 |
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| Controlled Keywords: | structures of transition-metal organic compounds |
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| Date Created: | 01 November 2005 |
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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 disorder with most of the perchlorate anions.
It was not possible to refine the disordered solvent and thus the SQUEEZE program was used.
Data collection parameters
| Chemical formula | C86 H78 Cl10 Mn5 N46 O40 |
| Crystal morphology | |
| Crystal system | monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 27.706(5) |
| Cell length b | 12.9009(15) |
| Cell length c | 41.680(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 99.305(13) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.1707 |
| R Factor (Obs) | 0.1350 |
| R Factor (All) | 0.2093 |
| Weighted R Factor (Obs) | 0.3572 |
| Weighted R Factor (All) | 0.3912 |
Citation: Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1069)
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