(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o473-o474 [ doi:10.1107/S1600536810000644 ]

2-(2-Naphthyl)-1,3-dioxane

D. Thevenet, R. Neier and H. Stoeckli-Evans

Online 30 January 2010

Key indicators

Single-crystal X-ray study
T = 173 K
Mean (C-C) = 0.002 Å
R factor = 0.024
wR factor = 0.061
Data-to-parameter ratio = 7.6

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.94

Author Response: ...Using the one-circle Stoe Image Plate Diffraction System it is not always possible to measure 100% of the Ewald sphere, and here only 93.7% of the data were accessible out to 50\% in 2\q. This has little effect on the bond distances and angles when comparing their values with those of the related structure mentioned in the Comment section (Borbas et al., 2002)


Alert level B
PLAT911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L=  0.600         68      

Alert level C
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.93      
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       7.57      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....          4      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          4      

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.98
           From the CIF: _reflns_number_total               1098
           Count of symmetry unique reflns         1186
           Completeness (_total/calc)             92.58%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no

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

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