(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2099-o2101 [ doi:10.1107/S1600536805017721 ]

5-Nitro-2-furaldehyde N-(hydroxymethyl)semicarbazone

A. C. Doriguetto, C. H. T. de Paula Silva, J. Ellena, G. H. G. Trossini, C. M. Chin and E. I. Ferreira

Online 17 June 2005

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.003 Å
Disorder in main residue
R factor = 0.039
wR factor = 0.111
Data-to-parameter ratio = 10.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        O22     

Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.25       
PLAT301_ALERT_3_C Main Residue  Disorder .........................      11.00 Perc. 
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      21.60 Deg.  
              O12  -N1   -O11     1.555   1.555   1.555                         
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      18.80 Deg.  
              O21  -N1   -O22     1.555   1.555   1.555                         

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   5 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
   0 ALERT type 4 Improvement, methodology, query or suggestion