(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, m1388-m1389
[ doi:10.1107/S1600536812043048 ]

4-(Dimethylamino)pyridinium octaaquaerbium(III) tetrachloride monohydrate

M. Benslimane, H. Merazig, J.-C. Daran and O. Zeghouan

Key indicators

Single-crystal X-ray study
T = 180 K
Mean (C-C) = 0.004 Å
R factor = 0.015
wR factor = 0.038
Data-to-parameter ratio = 20.5

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT417_ALERT_2_C Short Inter D-H..H-D       H2W    ..  H31     ..       2.12 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          5      

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 ............         19      
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal ..........    0.00300 Deg. 
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Er1    --  O4      ..        6.0 su   
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          5      
              Cl                                                               

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

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