(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o1114 [ doi:10.1107/S1600536809014135 ]

Cyclohexane-1,2,3,4,5-pentol

G. Ganesh, C. Sivaraj, P. S. Kannan, N. Raaman and A. SubbiahPandi

Online 25 April 2009

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.001 Å
R factor = 0.033
wR factor = 0.086
Data-to-parameter ratio = 23.0

checkCIF/PLATON results

No syntax errors found




Alert level C
            Value of measurement temperature given =   293.000
            Value of melting point given =     0.000
STRVA01_ALERT_4_C           Flack test results are meaningless.
           From the CIF: _refine_ls_abs_structure_Flack    0.700
           From the CIF: _refine_ls_abs_structure_Flack_su    0.600
PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated ..........          !
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ...       0.60      
PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero .....       0.70      

Alert level G
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           33.25
           From the CIF: _reflns_number_total               2418
           Count of symmetry unique reflns         1424
           Completeness (_total/calc)            169.80%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       994
           Fraction of Friedel pairs measured     0.698
           Are heavy atom types Z>Si present         no
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical .          ?
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT791_ALERT_4_G The Model has Chirality at C1      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C3      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C4      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C6      (Verify) ....          S      

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

   3 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
   9 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check