(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m3284-m3286 [ doi:10.1107/S1600536806046745 ]

Bis[2-hydroxy-N'-(2-methoxybenzylidene)benzohydrazidato]zinc(II)

Z.-X. Yu, J.-S. Qi, K.-Z. Liang and Y.-X. Sun

Online 10 November 2006

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.005 Å
R factor = 0.037
wR factor = 0.105
Data-to-parameter ratio = 15.2

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.20      
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Zn     -   O2      ..       6.60 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Zn     -   O3      ..       8.33 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Zn     -   N2      ..       5.40 su   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          1     
            N2  -ZN  -N2  -C8   -111.60  0.30   7.555   1.555   1.555   1.555  
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #          6     
            N2  -ZN  -N2  -N1     61.52  0.16   7.555   1.555   1.555   1.555  

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           26.50
           From the CIF: _reflns_number_total               2853
           Count of symmetry unique reflns         1725
           Completeness (_total/calc)            165.39%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1128
           Fraction of Friedel pairs measured     0.654
           Are heavy atom types Z>Si present        yes

   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
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 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