(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2004). E60, o86-o88 [ doi:10.1107/S1600536803027880 ]

5-Hydroxy-3,3',4',5',7-pentamethoxyflavone (combretol)

Dachriyanus, R. Fahmi, M. V. Sargent, B. W. Skelton and A. H. White

Online 12 December 2003

Key indicators

Single-crystal X-ray study
T = 150 K
Mean (C-C) = 0.009 Å
R factor = 0.053
wR factor = 0.059
Data-to-parameter ratio = 6.1

checkCIF/PLATON results

No syntax errors found




Alert level C
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 8 for a
            non-centrosymmetric structure, where ZMAX < 18
            sine(theta)/lambda                0.5991
            Proportion of unique data used    0.8530
            Ratio reflections to parameters   6.0556
PLAT089_ALERT_3_C Poor Data / Parameter Ratio (Zmax .LT. 18) .....       6.06       
PLAT163_ALERT_4_C Missing or Zero su (esd) on z-coordinate for ...         O1     
PLAT250_ALERT_2_C Large U3/U1 ratio for average U(i,j) tensor ....       2.14       
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          9       

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           25.20
           From the CIF: _reflns_number_total               1789
           Count of symmetry unique reflns         1809
           Completeness (_total/calc)             98.89%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present           no

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

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion