(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, o585-o586 [ doi:10.1107/S1600536807062812 ]

A second polymorph of -arteether

J. P. Jasinski, R. J. Butcher, H. S. Yathirajan, B. Narayana and T. V. Sreevidya

Online 13 February 2008

Key indicators

Single-crystal X-ray study
T = 103 K
Mean (C-C) = 0.002 Å
R factor = 0.041
wR factor = 0.101
Data-to-parameter ratio = 24.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated .          !

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?

Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           30.75
           From the CIF: _reflns_number_total               4935
           From the CIF: _diffrn_reflns_limit_ max hkl   14.   14.   39.
           From the CIF: _diffrn_reflns_limit_ min hkl  -11.  -14.  -39.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   14.   14.   41.
           Calculated minimum hkl  -14.  -14.  -41.
REFLT03_ALERT_4_G  ALERT: MoKa measured Friedel data cannot be used to
                   determine absolute structure in a light-atom
                   study EXCEPT under VERY special conditions.
                   It is preferred that Friedel data is merged in such cases.
           From the CIF: _diffrn_reflns_theta_max           30.75
           From the CIF: _reflns_number_total               4935
           Count of symmetry unique reflns         2982
           Completeness (_total/calc)            165.49%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1953
           Fraction of Friedel pairs measured     0.655
           Are heavy atom types Z>Si present         no
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C1     ...          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2     ...          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C5     ...          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C6     ...          S      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C9     ...          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C10    ...          R      
PLAT791_ALERT_1_G Confirm the Absolute Configuration of C12    ...          R      

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

   9 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
   0 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