(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o2197-o2198 [ doi:10.1107/S1600536804027278 ]

Ethylenediammonium bis(3-carboxy-4-hydroxybenzenesulfonate) tetrahydrate

S. Gao, L.-H. Huo and S. W. Ng

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.003 Å
R factor = 0.044
wR factor = 0.143
Data-to-parameter ratio = 14.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio 
PLAT150_ALERT_1_C Volume as Calculated Differs from that Given ...     613.10 Ang-3 
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors  for         S1     
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          7       
PLAT736_ALERT_1_C H...A   Calc   1.933(14), Rep     1.93(3) ......       2.14 su-Rat
              H5#  -O1      1.555   1.555                                       

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

   5 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
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion