(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, m40 [ doi:10.1107/S1600536809052350 ]

Aqua[4-chloro-2-(2-pyridylmethyliminomethyl)phenolato]copper(II) nitrate monohydrate

Q. Liang, X. Chen, H. Zhang and Z. Zou

Online 12 December 2009

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.005 Å
R factor = 0.030
wR factor = 0.074
Data-to-parameter ratio = 12.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N3     
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         44      
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          2     
            O2  -CU1 -N1  -C1   -106.30  0.70   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          5     
            O2  -CU1 -N1  -C8     70.30  0.80   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          7     
            O1  -CU1 -N2  -C13  -163.30  1.90   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         10     
            O1  -CU1 -N2  -C9     12.00  2.00   1.555   1.555   1.555   1.555  
PLAT710_ALERT_4_G Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #         15     
            N2  -CU1 -O1  -C3    -19.00  2.00   1.555   1.555   1.555   1.555  

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   5 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check