Acta Cryst. (2009). E65, o2456  [ doi:10.1107/S1600536809036253 ]

2,2'-[(4,6-Dinitro-1,3-phenylene)dioxy]diacetic acid hemihydrate

D.-S. Ma, X.-M. Zhang, H. Zhang, D. Mu and G.-F. Hou

Online 12 September 2009

Key indicators

• Single-crystal X-ray study
• T = 291 K
• Mean (C-C) = 0.004 Å
• R factor = 0.054
• wR factor = 0.172
• Data-to-parameter ratio = 11.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for         N1     

Alert level C
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O19    --  N4      ..       5.26 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         N4     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.37      
PLAT432_ALERT_2_C Short Inter X...Y Contact  O20    ..  C1      ..       2.97 Ang. 
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
PLAT480_ALERT_4_C Long H...A H-Bond Reported H21    ..  O10     ..       2.66 Ang. 

Alert level G
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
PLAT804_ALERT_5_G ARU-Pack Problem in PLATON Analysis ............          3 Times

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 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
   2 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

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