(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1376-o1378 [ doi:10.1107/S1600536804017301 ]

2,5,7-Trinitro-2,5,7,9-tetraazabicyclo[4.3.0]nonan-8-one

R. J. Butcher, R. Evans and R. Gilardi

Online 24 July 2004

Key indicators

Single-crystal X-ray study
T = 93 K
Mean (C-C) = 0.003 Å
R factor = 0.050
wR factor = 0.108
Data-to-parameter ratio = 11.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O2A    ..  N5A     ..       2.87 Ang.  
PLAT432_ALERT_2_B Short Inter X...Y Contact  O7A    ..  C8      ..       2.75 Ang.  

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2A    -   N2A     ..       5.57 su    
PLAT430_ALERT_2_C Short Inter D...A Contact  O2B    ..  O2B     ..       2.87 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  O7B    ..  C8      ..       3.01 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C5 H7 N7 O7                                                       

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

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