(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o889-o891 [ doi:10.1107/S1600536805006471 ]

1-[2-(Biphenyl-4-yl)-2-oxoethyl]-4-(N,N-dimethylamino)pyridinium bromide hemihydrate

T. V. Sundar, V. Parthasarathi, K. Sarkunam, M. Nallu, B. Walfort and H. Lang

Online 11 March 2005

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.006 Å
R factor = 0.056
wR factor = 0.140
Data-to-parameter ratio = 16.9

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size .......       0.70 mm    
PLAT480_ALERT_4_C Long H...A H-Bond Reported H2A    ..  BR2     ..       2.98 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H7B    ..  O1B     ..       2.76 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H14A   ..  O1#     ..       2.61 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H21A   ..  O1#     ..       2.62 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H12B   ..  BR1     ..       2.99 Ang.  
PLAT480_ALERT_4_C Long H...A H-Bond Reported H21B   ..  O1#     ..       2.85 Ang.  
PLAT481_ALERT_4_C Long D...A H-Bond Reported C21B   ..  O1#     ..       3.77 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1       

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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