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94SRC104 - C74H81B2Cl6CoN12

Sample Originator: Jon A. McClevertya.

Data Collection: Simon J. Colesb, K.M. Abdul Malikc and Michael B. Hursthouseb

Structure Determination: Simon J. Colesb, K.M. Abdul Malikc and Steven J. Lamondb.

University of Bristola
University of Southamptonb
University of Cardiffc

C74H81B2Cl6CoN12

InChI=1/2C24H27BN4.2C12H13N2.2CHCl3.Co/c2*1-17-23(15-21-11-7-5-8-12-21)19(3)28(26-17)25-29-20(4)24(18(2)27-29)16-22-13-9-6-10-14-22;2*1-9-12(10(2)14-13-9)8-11-6-4-3-5-7-11;2*2-1(3)4;/h2*5-14,25H,15-16H2,1-4H3;2*3-7H,8H2,1-2H3;2*1H;/q;;2*-1;;;+2

Identification Number:10.5258/ecrystals/1035
Controlled Keywords:cobalt compounds
Date Created:08 June 1994
Deposited On:24 Feb 2010 14:27
Deposited By:Mr Steve Lamond

Depositor Comments

HKL scanned from printed FoFcFs table and resolved by S. Lamond.

Data collection parameters

Chemical formulaC74 H82 B2 Cl6 Co N12
Crystal morphology
Crystal systemTriclinic
Space group symbolP-1
Cell length a13.114(2)
Cell length b13.235(3)
Cell length c22.9030(10)
Cell angle alpha96.18(3)
Cell angle beta96.190(10)
Cell angle gamma113.35(2)
Data collection temperature120(2)

Refinement results

Solution figure of merit
R Factor (Obs)0.0634
R Factor (All)0.0980
Weighted R Factor (Obs)0.1472
Weighted R Factor (All)0.1644

Citation: McCleverty, Jon A. and Coles, Simon J. and Malik, K.M. Abdul and Hursthouse, Michael B. and Lamond, Steven J. (1994) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1035)
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Available Files

Final Result

94src104.cif36k
94src104.cml24k
94src104.fcf359k

Validation

94src104_checkcif.htm12k

Refinement

94src104.res21k

Solution

94SRC104.prp7k

Processing

94SRC104.hkl263k

Other Files

94src104.inchi6k
94src104.ins20k
94src104.mol13k
94src104_ellipsoid.gif27k
Molecule.jpg259k

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