(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, m1172
[ doi:10.1107/S1600536812034502 ]

{4,4'-Dimethyl-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}copper(II) monohydrate

H. Kargar, R. Kia, F. Ganji and V. Mirkhani

Key indicators

Single-crystal X-ray study
T = 296 K
Mean (C-C) = 0.012 Å
R factor = 0.084
wR factor = 0.209
Data-to-parameter ratio = 14.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......      0.973      
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0124 Ang  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C21 H24 Cu N2 O2                                                 
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      8.175      
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.058      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         50      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          2      
PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on    Cu1       1.09 eA-3 
PLAT976_ALERT_2_C Negative Residual Density at 0.86A from O1     .      -0.47 eA-3 

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............          1      
PLAT153_ALERT_1_G The su's on the Cell Axes   are Equal ..........    0.00500 Ang. 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          1      
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          2      
              H2 O                                                             

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   9 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   5 ALERT level G = General information/check it is not something unexpected

   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
   6 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check