(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, m1272-m1274 [ doi:10.1107/S1600536806016461 ]

Bis[(2,3,6,7,12,13,16,17-octaethylporphycenato)oxomolybdenum(V)] hexamolybdate(VI)

D. Maeda, I. Aritome, H. Shimakoshi and Y. Hisaeda

Online 12 May 2006

Key indicators

Single-crystal X-ray study
T = 223 K
Mean (C-C) = 0.014 Å
R factor = 0.064
wR factor = 0.168
Data-to-parameter ratio = 14.3

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  N3      ..       2.86 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  N4      ..       2.87 Ang.  

Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       3.97       
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.25 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.58 Ratio 
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Mo1    -   O1      ..       5.08 su    
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         14       
PLAT410_ALERT_2_C Short Intra H...H Contact  H23A   ..  H25A    ..       1.99 Ang.  
PLAT410_ALERT_2_C Short Intra H...H Contact  H31B   ..  H33B    ..       1.96 Ang.  
PLAT430_ALERT_2_C Short Inter D...A Contact  O2     ..  N1      ..       2.88 Ang.  
PLAT430_ALERT_2_C Short Inter D...A Contact  O2     ..  N2      ..       2.88 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  O3     ..  C18     ..       2.96 Ang.  
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      68.00 A   3  

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

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