(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m1181-m1183 [ doi:10.1107/S1600536803026424 ]

(1-Methylimidazole)(N-salicylidene-rac-glutamato)copper(II)

V. Langer, E. Scholtzová, D. Gyepesová, M. Kohútová and A. Valent

Key indicators

Single-crystal X-ray study
T = 183 K
Mean (C-C) = 0.003 Å
R factor = 0.041
wR factor = 0.144
Data-to-parameter ratio = 24.4

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       6.07 Ratio

Author Response: The methyl hydrogens on a long tail are indeed less localized than the "core" hydrogens.


Alert level C
PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) .....         10 Ang.  
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....         10 Ang.  
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.51 Ratio 
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          3     
            O2  -CU1 -O1  -C7    -35.60  1.20   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          4     
            O1  -CU1 -O2  -C12    44.00  1.20   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          8     
            N2  -CU1 -N1  -C1    152.50  0.50   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         11     
            N2  -CU1 -N1  -C8    -20.60  0.60   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         14     
            N1  -CU1 -N2  -C15    38.80  0.70   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         17     
            N1  -CU1 -N2  -C13  -141.50  0.50   1.555   1.555   1.555   1.555   

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   8 ALERT type 4 Improvement, methodology, query or suggestion