(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o856 [ doi:10.1107/S1600536810008330 ]

5,5-Dimethyl-2-methylseleno-1,3,2-dioxaphosphorinan-2-one

G. Cholewinski, J. Chojnacki, J. Pikies and J. Rachon

Online 17 March 2010

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.005 Å
R factor = 0.026
wR factor = 0.065
Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT915_ALERT_3_B Low Friedel Pair Coverage ......................      16.07 Perc.

Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.13      
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600          7      

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           27.00
           From the CIF: _reflns_number_total               1239
           Count of symmetry unique reflns         1076
           Completeness (_total/calc)            115.15%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       163
           Fraction of Friedel pairs measured     0.151
           Are heavy atom types Z>Si present        yes
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      

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

   0 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
   2 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