(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2010). E66, o252-o253 [ doi:10.1107/S160053680905449X ]

Redetermination and absolute configuration of atalaphylline

H.-K. Fun, C. S. Yeap and S. Chantrapromma

Online 9 January 2010

Key indicators

Single-crystal X-ray study
T = 100 K
Mean (C-C) = 0.002 Å
R factor = 0.025
wR factor = 0.068
Data-to-parameter ratio = 8.9

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT420_ALERT_2_B D-H Without Acceptor       O4     -   H1O4   ...          ?      

Alert level C
SHFSU01_ALERT_2_C  Test not performed. _refine_ls_shift/su_max and
            _refine_ls_shift/esd_max not present.
            Absolute value of the parameter shift to su ratio given   0.001
THETM01_ALERT_3_C  The value of sine(theta_max)/wavelength is less than 0.590
            Calculated sin(theta_max)/wavelength =    0.5871
PLAT023_ALERT_3_C Resolution (too) Low [sin(theta)/Lambda < 0.6]..      64.85 Deg. 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.30 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2     --  C4      ..       5.27 su   
PLAT351_ALERT_3_C Long    C-H Bond (0.96A)   C22    -   H22C   ...       1.12 Ang. 
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          4      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.587         12      
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF ....         11      
PLAT031_ALERT_4_C Refined Extinction Parameter within Range ......       2.86 Sigma

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           64.85
           From the CIF: _reflns_number_total               3145
           Count of symmetry unique reflns         1879
           Completeness (_total/calc)            167.38%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1266
           Fraction of Friedel pairs measured     0.674
           Are heavy atom types Z>Si present         no
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          4      

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  10 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
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check