(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, m462-m464 [ doi:10.1107/S1600536804006609 ]

Bis(triethanolamine)cobalt(II) benzene-1,4-dioxydiacetate

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

Online 27 March 2004

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.006 Å
R factor = 0.056
wR factor = 0.165
Data-to-parameter ratio = 16.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT410_ALERT_2_A Short Intra H...H Contact  H2'1   ..  H6B     ..       1.65 Ang.

Author Response: ... arising from the interactions between disorder carbon atoms.


Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.19       
PLAT220_ALERT_2_C Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       2.82 Ratio 
PLAT241_ALERT_2_C Check High   U(eq) as Compared to Neighbors ....         C6     
PLAT242_ALERT_2_C Check Low    U(eq) as Compared to Neighbors ....         C5     
PLAT301_ALERT_3_C Main Residue  Disorder .........................      18.00 Perc. 
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          8       
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2       
              C10 H8 O6                                                         

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   8 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
   5 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
   2 ALERT type 4 Improvement, methodology, query or suggestion