(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2002). E58, m554-m556 [ doi:10.1107/S1600536802016288 ]

Tetrakis(2-methylimidazolo)bis(trifluoromethylsulfonato)copper(II)

S.-J. Liu, R.-J. Wang and C.-C. Su

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.011 Å
R factor = 0.058
wR factor = 0.126
Data-to-parameter ratio = 13.8

checkCIF results

No syntax errors found


 Alert Level B:



PLAT_112  Alert B ADDSYM Detects Additional (Pseudo) Symm. Elem.          I

Author response: Although it seems that the present cell can be transformed to orthorhombic C or monoclinic C-lattices, the R factors for equivalent reflections averaged are too large, R(int) = 0.667 for the former and 0.697 for the later. The structure was solved at the present cell, monoclinic P-lattice, and no higher symmtry was found. The output of program XPREP for searching higher symmetry is inclosed as following. SEARCH FOR HIGHER METRIC SYMMETRY
Option A: FOM = 0.323 deg. ORTHORHOMBIC C-lattice R(int) = 0.667 [ 2746] Cell: 16.064 34.005 10.674 90.00 90.00 90.32 Volume: 5830.61 Matrix: 0.0000 0.0000 1.0000 2.0000 0.0000 1.0000 0.0000 1.0000 0.0000
Option B: FOM = 0.000 deg. MONOCLINIC P-lattice R(int) = 0.044 [ 204] Cell: 16.064 10.674 18.763 90.00 115.02 90.00 Volume: 2915.31 Matrix: 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000 -1.0000 0.0000 -1.0000
Option C: FOM = 0.323 deg. MONOCLINIC C-lattice R(int) = 0.697 [ 305] Cell: 34.005 16.064 10.674 90.00 90.00 89.68 Volume: 5830.61 Matrix:-2.0000 0.0000 -1.0000 0.0000 0.0000 1.0000 0.0000 1.0000 0.0000
Option D: FOM = 0.323 deg. MONOCLINIC C-lattice R(int) = 0.667 [ 2746] Cell: 16.064 34.005 10.674 90.00 90.00 90.32 Volume: 5830.61 Matrix: 0.0000 0.0000 -1.0000 -2.0000 0.0000 -1.0000 0.0000 1.0000 0.0000 Option B selected


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 0 Alert Level C = Please check