(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o1139-o1140 [ doi:10.1107/S1600536806003734 ]

Adamantane-1,2-diol

M. A. Myint, J. R. Price and E. W. Tan

Online 24 February 2006

Key indicators

Single-crystal X-ray study
T = 83 K
Mean (C-C) = 0.002 Å
R factor = 0.061
wR factor = 0.176
Data-to-parameter ratio = 26.1

checkCIF/PLATON results

No syntax errors found




Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR') is < 0.75
            Tmin and Tmax reported:      0.684     1.000
            Tmin(prime) and Tmax expected:      0.967     0.991
            RR(prime) =      0.701
            Please check that your absorption correction is appropriate.
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      0.840
            Test value =      0.800
PLAT061_ALERT_3_B Tmax/Tmin Range Test RR' too Large .............       0.70       
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       0.84 e/A   3

Author Response: The top peaks in the final differnce Fourier progressively decrease (0.84, 0.75, 0.63, 0.53, 0.44, 0.43....) and unfortunately while the first peak is quite high we were unable to describe it as anything that would be chemically sensible.



Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.28       

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

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   0 ALERT type 4 Improvement, methodology, query or suggestion