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Acta Cryst. (2013). E69, m28
[ doi:10.1107/S1600536812049513 ]

([eta]6-p-Cymene)(1,3-dimesityl-2,3-dihydro-1H-imidazol-2-ylidene)bis(pentafluorobenzoato-[kappa]O)ruthenium(II) dichloromethane disolvate

K. Dorst, W. Frey, D. Wang and M. Buchmeiser

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT973_ALERT_2_A Large Calcd. Positive Residual Density on   Ru1B       3.19 eA-3
Author Response: Multi-scan absorption correction was used for the investigation resulting in rather high rest electron densities at both ruthenium atoms. Nevertheless, distances well below 1 Ang show that there is no reasonable interpretation of these electron densities as addtional atoms. 
PLAT973_ALERT_2_A Large Calcd. Positive Residual Density on   Ru1A       2.84 eA-3
Author Response: Multi-scan absorption correction was used for the investigation resulting in rather high rest electron densities at both ruthenium atoms. Nevertheless, distances well below 1 Ang show that there is no reasonable interpretation of these electron densities as addtional atoms. 

Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      5.082
            Test value =      4.400
Author Response: Multi-scan absorption correction was used for the investigation resulting in a rather high rest electron density of 5.082 e^3^. 
PLAT097_ALERT_2_B Large Reported Max.  (Positive) Residual Density       5.08 eA-3
Author Response: Multi-scan absorption correction was used for the investigation resulting in a rather high rest electron density of 5.082 e^3^. 
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        4.6 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C7A    --  C8A     ..        8.7 su   
PLAT971_ALERT_2_B Large Calcd. Non-Metal Positive Residual Density       3.27 eA-3 


Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.19      
PLAT213_ALERT_2_C Atom C5A             has ADP max/min Ratio .....        3.1 prola
PLAT213_ALERT_2_C Atom C7A             has ADP max/min Ratio .....        4.0 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...        3.5 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H    Uiso(max)/Uiso(min) ..        4.6 Ratio
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C2X     
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C39A   -   C40A   ...       1.54 Ang. 
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      2.880      
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) .....          5      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600         14      
PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density       1.56 eA-3 


Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details  in the CIF          ?
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.63 mm   
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      19.18      
PLAT112_ALERT_2_G ADDSYM Detects Additional (Pseudo) Symm. Elem...          Z     
PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c   .......      P21/n      
PLAT434_ALERT_2_G Short Inter HL..HL Contact  Cl2    ..  Cl4     .       3.37 Ang. 
PLAT434_ALERT_2_G Short Inter HL..HL Contact  F2A    ..  F9A     .       2.79 Ang. 
PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          8      
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......          !


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

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

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