(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2009). E65, o369 [ doi:10.1107/S1600536809002311 ]

(E)-N'-[1-(4-Chlorophenyl)ethylidene]-2-hydroxybenzohydrazide

M.-L. Li, X. Huang and R.-K. Feng

Online 23 January 2009

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.010 Å
R factor = 0.065
wR factor = 0.266
Data-to-parameter ratio = 9.1

checkCIF/PLATON results

No syntax errors found



Alert level A
THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.5262

Author Response: Diffraction was relatively weak. Data were collected to a maximum \q of 25\%, but only 976 of 2382 unique reflections (ca 41%) were observed at the 2\s(I) level to this resolution. The data were therefore truncated to a maximum resolution of 0.95 \%A, giving 901 of 1663 unique reflections (ca 54%) observed. As a consequence, the refined structure is of relatively low precision.

PLAT023_ALERT_3_A Resolution (too) Low [sin(theta)/Lambda < 0.6]..      21.96 Deg.

Author Response: as above.


Alert level C
            Value of measurement temperature given =   293.000
            Value of melting point given =     0.000
REFNR01_ALERT_3_C  Ratio of reflections to parameters is < 10 for a
            centrosymmetric structure
            sine(theta)/lambda                0.5262
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   9.1374
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.266
PLAT084_ALERT_2_C High R2 Value ..................................       0.27      
PLAT088_ALERT_3_C Poor Data / Parameter Ratio ....................       9.14      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C13     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         10      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference O2     --  C3      ..       0.12  Ang.

Alert level G
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    

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

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check