(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2007). E63, o2978 [ doi:10.1107/S1600536807024956 ]

(E)-1-[4-(Dimethylamino)benzylidene]semicarbazide-acetic acid (1/2)

Z.-P. Liang, J. Li, H.-L. Wang and Y.-C. Zhang

Online 26 May 2007

Key indicators

Single-crystal X-ray study
T = 294 K
Mean (C-C) = 0.006 Å
R factor = 0.062
wR factor = 0.202
Data-to-parameter ratio = 13.6

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         44 Perc.
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.04 Ratio
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C11     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C13     
PLAT245_ALERT_2_C U(iso) H4A     Smaller than U(eq) N4      by ...       0.02 AngSq
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          6      
PLAT731_ALERT_1_C Bond    Calc     0.90(3), Rep   0.897(10) ......       3.00 su-Ra
              N3   -H3A     1.555   1.555                                      
PLAT735_ALERT_1_C D-H     Calc     0.90(3), Rep   0.897(10) ......       3.00 su-Ra
              N3   -H3A     1.555   1.555                                      
PLAT736_ALERT_1_C H...A   Calc     2.01(3), Rep   2.017(11) ......       2.73 su-Ra
              H3A  -O1      1.555   2.566                                      

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          1      

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

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