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
C58H62Cl6N26O30Zn3
InChI=1/2C29H29N13.Cl2.2ClHO2.ClO.3O2.13H2O.3Zn/c2*30-26(22-12-5-10-20(36-22)18-8-1-3-16-34-18)39-41-28(32)24-14-7-15-25(38-24)29(33)42-40-27(31)23-13-6-11-21(37-23)19-9-2-4-17-35-19;1-2;2*1-3-2;4*1-2;;;;;;;;;;;;;;;;/h2*1-17,26-29H,30-33H2;;2*2H;;;;;13*1H2;;;/q2*-4;;;2*-1;;2*-1;;;;;;;;;;;;;;2*+2;+4/p-8
| Identification Number: | 10.5258/ecrystals/1063 |
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| Controlled Keywords: | structures of transition-metal organic compounds |
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| Date Created: | 27 May 2004 |
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| Deposited On: | 28 Mar 2012 12:55 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
There was disorder in most of the solvent water and perchlorate anions.
It was not possible to locate the hydrogen atoms on the water molecules, but they have been included in the formula, to allow an accurate density calculation to occur.
Data collection parameters
| Chemical formula | C58 H62 Cl6 N26 O30 Zn3 |
| Crystal morphology | Slab |
| Crystal system | monoclinic |
| Space group symbol | C2/c |
| Cell length a | 23.507(5) |
| Cell length b | 18.121(4) |
| Cell length c | 21.007(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 118.687(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.2469 |
| R Factor (Obs) | 0.1245 |
| R Factor (All) | 0.1705 |
| Weighted R Factor (Obs) | 0.2745 |
| Weighted R Factor (All) | 0.2976 |
Citation: Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2004) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1063)
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