(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o2446-o2448 [ doi:10.1107/S1600536806018411 ]

Pentaerythritol trinitrate succinate: a hapten for pentaerythritol tetranitrate

J. R. Deschamps, P. T. Charles and A. W. Kusterbeck

Online 24 May 2006

Key indicators

Single-crystal X-ray study
T = 306 K
Mean (C-C) = 0.002 Å
Disorder in main residue
R factor = 0.043
wR factor = 0.132
Data-to-parameter ratio = 14.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.98 Ratio 
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N4     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N7     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      16.00 Perc. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......       5.30 Deg.  
              C2A  -C1   -C2      1.555   1.555   1.555                         

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 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
   2 ALERT type 4 Improvement, methodology, query or suggestion