(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2013). E69, o217
[ doi:10.1107/S1600536813000305 ]

meso-4,4'-Difluoro-2,2'-{[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-1,3-benzimidazole-1,3-diyl]bis(methylene)}diphenol

A. Rivera, D. Quiroga, J. Ríos-Motta, M. Kuceraková and M. Dusek

Key indicators

Single-crystal X-ray study
T = 120 K
Mean (C-C) = 0.002 Å
R factor = 0.030
wR factor = 0.077
Data-to-parameter ratio = 12.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT127_ALERT_1_C Implicit Hall Symbol  Inconsistent with Explicit    P -2ac -2n   
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.598          4      

Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         22      
PLAT792_ALERT_1_G Note: The Model has Chirality at C3     (Verify)          R      
PLAT792_ALERT_1_G Note: The Model has Chirality at C8     (Verify)          S      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          92 Perc.
PLAT917_ALERT_2_G The FCF is likely NOT based on a BASF/TWIN Flack          !
PLAT960_ALERT_3_G Number of Intensities with I .LT. - 2*sig(I) ...          1      

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   2 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   7 ALERT level G = General information/check it is not something unexpected

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