(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2012). E68, o900 [ doi:10.1107/S1600536812008069 ]

1D-1-O-tert-Butyldiphenylsilyl-2,3,6-O-tris(methoxymethylene)-myo-inositol 4,5-bis(dibenzylphosphate)

R. J. Anderson and G. J. Gainsford

Online 29 February 2012

Key indicators

Single-crystal X-ray study
T = 118 K
Mean (C-C) = 0.009 Å
Disorder in main residue
R factor = 0.071
wR factor = 0.181
Data-to-parameter ratio = 12.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......      0.821

Author Response: The full dataset contained overlapped reflections which were removed as described in the experimental section.


Alert level B
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          8

Author Response: These atoms were not stable to anisotropic refinement (non-positive definite) undoubtedly related to the quality of the final data.

PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) .....         11      
PLAT911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L=  0.600        996      

Alert level C
PLAT165_ALERT_3_C Nr. of Status R Flagged Non-Hydrogen Atoms .....          2      
PLAT230_ALERT_2_C Hirshfeld Test Diff for    P1     --  O4      ..        5.5 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C18    --  C19     ..        5.7 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C40    --  C41     ..        6.8 su   
PLAT234_ALERT_4_C Large Hirshfeld Difference C49    --  C51     ..       0.16 Ang. 
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0091 Ang  
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         18      
PLAT915_ALERT_3_C Low Friedel Pair Coverage ......................         76 Perc.

Alert level G
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           25.29
           From the CIF: _reflns_number_total               8042
           Count of symmetry unique reflns         5719
           Completeness (_total/calc)            140.62%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2323
           Fraction of Friedel pairs measured     0.406
           Are heavy atom types Z>Si present        yes
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         18      
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ....          ?
PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT Unusually Large.       0.11      
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      10.04      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................          9 Perc.
PLAT791_ALERT_4_G Note: The Model has Chirality at P2     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C1     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C2     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C3     (Verify)          S      
PLAT791_ALERT_4_G Note: The Model has Chirality at C4     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C5     (Verify)          R      
PLAT791_ALERT_4_G Note: The Model has Chirality at C6     (Verify)          S      
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         16      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          67 Perc.

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

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