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Acta Cryst. (2010). E66, o1135-o1136  [ doi:10.1107/S1600536810013036 ]

1,3-Bis(ethoxymethyl)-1H-benzimidazole-2(3H)-thione

A. Rivera, A. Mejia-Camacho, J. Ríos-Motta, M. Dusek and K. Fejfarová

Online 24 April 2010

Key indicators

checkCIF/PLATON results

No syntax errors found






Alert level B
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5744
Author Response: The diffractometer Gemini used for the data collection has two X-ray tubes, Mo and Cu. The collimator of Mo tube limits the maximal theta angle of CCD detector and the required resolution cannot be easily achieved with Cu radiation. In order to achieve resolution 0.83 instead of 0.89 almost 2000 frames would be added to the experiment or we would need to measure with removed Mo collimator; the first way is not efficient, the second one is unsafe. Because the achieved resolution is not very far of the requirement we are using the normal data collection mode. 
PLAT023_ALERT_3_B Resolution (too) Low [sin(theta)/Lambda < 0.6]..      62.33 Deg.
Author Response: The diffractometer Gemini used for the data collection has two X-ray tubes, Mo and Cu. The collimator of Mo tube limits the maximal theta angle of CCD detector and the required resolution cannot be easily achieved with Cu radiation. In order to achieve resolution 0.83 instead of 0.89 almost 2000 frames would be added to the experiment or we would need to measure with removed Mo collimator; the first way is not efficient, the second one is unsafe. Because the achieved resolution is not very far of the requirement we are using the normal data collection mode. 

Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      2.090
Author Response: The program used for refinement, Jana2006, uses the weighting scheme based on the experimental expectations, see _refine_ls_weighting_details, that does not force S to be one. Therefore the values of S are usually larger than the ones from the SHELX program. 
PLAT087_ALERT_2_C Unsatisfactory S value (Too High) ..............       2.09
Author Response: The program used for refinement, Jana2006, uses the weighting scheme based on the experimental expectations, see _refine_ls_weighting_details, that does not force S to be one. Therefore the values of S are usually larger than the ones from the SHELX program. 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.575         18      
PLAT920_ALERT_1_C Theta(Max)  in CIF and FCF Differ by ...........       0.12 Deg. 


Alert level G
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c   ....      P21/n      
PLAT808_ALERT_5_G No Parsable SHELXL style Weighting Scheme Found           !
PLAT929_ALERT_4_G No Interpretable (SHELX) Weight Parameters found          ?


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

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

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