(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2008). E64, m525-m526 [ doi:10.1107/S1600536808005862 ]

[2-(2-Carboxyphenyl)benzoato]bis(1,10-phenanthroline)zinc(II) 2-(2-carboxyphenyl)benzoate monohydrate

W.-W. Huang and S.-P. Yang

Online 7 March 2008

Key indicators

Single-crystal X-ray study
T = 298 K
Mean (C-C) = 0.007 Å
R factor = 0.064
wR factor = 0.145
Data-to-parameter ratio = 15.6

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C36    -   C37     ..       7.07 su   

Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.103
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.10      
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         48 Perc.
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal  (x 10000)        200 Deg. 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O2     -   C25     ..       6.76 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C31    -   C32     ..       6.70 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Zn1    -   O2      ..       5.81 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C38     
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      
PLAT432_ALERT_2_C Short Inter X...Y Contact  C15    ..  C34     ..       3.15 Ang. 

Alert level G
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          3      

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

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