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
C157H115F15Gd4N72O39S6
InChI=1/C19H21N9O2.C19H20N9O2.3C19H19N9O2.C19H18N9O2.2C19H16N9O.5CHF3O3S.4Gd.H2O4S.6H2O/c6*20-16(12-6-1-3-10-22-12)25-27-18(29)14-8-5-9-15(24-14)19(30)28-26-17(21)13-7-2-4-11-23-13;2*20-16(12-6-1-3-10-21-12)25-28-19(29)15-9-5-8-14(23-15)18-24-17(26-27-18)13-7-2-4-11-22-13;5*2-1(3,4)8(5,6)7;;;;;1-5(2,3)4;;;;;;/h1-11,16,18-19,26-28H,20-21H2;1-11,18-19,25,27-28H,20H2,(H2,21,26);2*1-11,18-19,27-28H,(H2,20,25)(H2,21,26);1-11,18-19,27-28H,20H2,(H2,21,26);1-11,18,27H,(H2,20,25)(H2,21,26)(H,28,30);2*1-11,19,28H,(H2,20,25)(H,24,26,27);5*(H,5,6,7);;;;;(H2,1,2,3,4);6*1H2/q-3;3*-2;-3;3*-1;;;;;;+4;2*+5;+6;;;;;;;/p-5/t16?,18?,19-;;;;;;;;;;;;;;;;;;;;;;;/m1......................./s1
| Identification Number: | 10.5258/ecrystals/1062 |
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| Controlled Keywords: | structures of transition-metal organic compounds |
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| Date Created: | 09 March 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.
The SQUEEZE program was used to model and remove the highly disordered solvent.
There could be problems of charge balancing.
It was not possible to locate the hydrogen atoms of the water molecules that directly co-ordinate to the Gd cations.
Data collection parameters
| Chemical formula | C157 H115 F15 Gd4 N72 O39 S6 |
| Crystal morphology | |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 16.414(2) |
| Cell length b | 17.763(5) |
| Cell length c | 39.364(9) |
| Cell angle alpha | 89.111(18) |
| Cell angle beta | 78.093(14) |
| Cell angle gamma | 78.667(14) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0497 |
| R Factor (Obs) | 0.1232 |
| R Factor (All) | 0.2095 |
| Weighted R Factor (Obs) | 0.3229 |
| Weighted R Factor (All) | 0.3694 |
Citation: Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1062)
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