(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o1742-o1744 [ doi:10.1107/S1600536804022135 ]

Ammonium 2,6-dicarboxy-4-nitrophenolate

Y.-X. Sun and Y. Nie

Online 11 September 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.003 Å
R factor = 0.059
wR factor = 0.197
Data-to-parameter ratio = 11.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    O1     -   C5      ..       9.29 su    

Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =      10.21
            Cell volume su given      =       8.00
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       3.00 Sigma 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2     -   C5      ..       6.19 su    
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         C5     
PLAT415_ALERT_2_C Short Inter D-H..H-X       H1     ..  H3      ..       2.10 Ang.  
PLAT731_ALERT_1_C Bond    Calc     0.89(3), Rep   0.892(10) ......       3.00 su-Rat
              N1   -H1A     1.555   1.555                                       
PLAT731_ALERT_1_C Bond    Calc     0.89(3), Rep   0.892(10) ......       3.00 su-Rat
              N1   -H1B     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.89(3), Rep   0.892(10) ......       3.00 su-Rat
              N1   -H1B     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.89(3), Rep   0.892(10) ......       3.00 su-Rat
              N1   -H1A     1.555   1.555                                       
PLAT735_ALERT_1_C D-H     Calc     0.89(3), Rep   0.892(10) ......       3.00 su-Rat
              N1   -H1A     1.555   1.555                                       
PLAT736_ALERT_1_C H...A   Calc     1.97(4), Rep   1.966(16) ......       2.50 su-Rat
              H1A  -O3      1.555   5.555                                       
PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) .       1.20 Ratio 

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

   9 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
   0 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion