(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2011). E67, m431 [ doi:10.1107/S160053681100849X ]

meso-[5,10,15,20-Tetrakis(4-cyanophenyl)porphyrinato]zinc

S. Dong and J. Jiang

Online 12 March 2011

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.004 Å
R factor = 0.039
wR factor = 0.109
Data-to-parameter ratio = 13.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers .          1      

Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    N     Ueq(max)/Ueq(min) ...       3.81 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C20    --  C21     ..       7.00 su   
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .         59 A   3 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595          9      

Alert level G
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C14    -   C17    ...       1.45 Ang. 
PLAT371_ALERT_2_G Long   C(sp2)-C(sp1) Bond  C20    -   C24    ...       1.45 Ang. 
PLAT794_ALERT_5_G Note: Tentative Bond Valency for Zn1     (II)          1.65      
PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still          54 Perc.

   0 ALERT level A = Most likely a serious problem - resolve or explain
   1 ALERT level B = A potentially serious problem, consider carefully
   4 ALERT level C = Check. Ensure it is not caused by an omission or oversight
   5 ALERT level G = General information/check it is not something unexpected

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check