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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

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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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