(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o1141-o1143 [ doi:10.1107/S1600536805008950 ]

Low-temperature (110 K) single-crystal neutron diffraction study of (±)-camphoric anhydride

D. B. Kgomo, D. C. Levendis, A. Gukasov, A. Cousson, L. F. R. Schöning and A. M. Venter

Online 31 March 2005

Key indicators

Single-crystal neutron study
T = 110 K
Mean (C-C) = 0.003 Å
R factor = 0.059
wR factor = 0.057
Data-to-parameter ratio = 6.5

checkCIF/PLATON results

No syntax errors found




Alert level B
REFNR01_ALERT_3_B  Ratio of reflections to parameters is < 8 for a
            centrosymmetric structure
            sine(theta)/lambda                0.7637
            Proportion of unique data used    0.4486
            Ratio reflections to parameters   6.5061
PLAT088_ALERT_3_B Poor Data / Parameter Ratio ....................       6.51       

Alert level C
ABSTM02_ALERT_3_C  The ratio of Tmax/Tmin expected RT(exp) is > 1.10
            Absorption corrections should be applied.
            Tmin and Tmax expected:      0.640     0.757
            RT(exp) =      1.182
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         45 Perc. 
PLAT351_ALERT_3_C Long    C-H Bond (0.96A)   C4     -   H4     ...       1.11 Ang.  
PLAT351_ALERT_3_C Long    C-H Bond (0.96A)   C5     -   H51    ...       1.11 Ang.  
PLAT351_ALERT_3_C Long    C-H Bond (0.96A)   C8     -   H83    ...       1.11 Ang.  
PLAT351_ALERT_3_C Long    C-H Bond (0.96A)   C9     -   H91    ...       1.12 Ang.  
PLAT351_ALERT_3_C Long    C-H Bond (0.96A)   C10    -   H101   ...       1.11 Ang.  

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   0 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
   9 ALERT type 3 Indicator that the structure quality may be low
   0 ALERT type 4 Improvement, methodology, query or suggestion