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Acta Cryst. (2013). E69, m652-m653
[ doi:10.1107/S1600536813030468 ]

[meso-5,10,15,20-Tetra­kis(3-methyl­thio­phen-2-yl)porphyrinato-[kappa]4N,N',N'',N''']nickel(II) benzene hemisolvate

R. Prasath, P. Bhavana, S. K. Gupta and R. J. Butcher


Key indicators

checkCIF/PLATON results

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Alert level B PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.0166 Ang.
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.350 From the CIF: _refine_ls_abs_structure_Flack_su 0.040 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 48 % PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 6.63 PLAT234_ALERT_4_C Large Hirshfeld Difference N1 -- C1 .. 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C1 -- C20 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C2 -- C3 .. 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C7 -- C8 .. 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C10 -- C11 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C15 -- C31B .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C15 -- C31A .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C18 -- C19 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C20 -- C36B .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C22A -- C25A .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C26A -- C27A .. 0.20 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C27A -- C30A .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C32B -- C35B .. 0.20 Ang. PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C2 Check PLAT241_ALERT_2_C High Ueq as Compared to Neighbors for ..... C12 Check PLAT412_ALERT_2_C Short Intra XH3 .. XHn H3A .. H25D .. 1.89 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 4.088 Check PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 4.102 Check PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 7 Why ? PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 55 %
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 52 Note PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 52 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.12 PLAT230_ALERT_2_G Hirshfeld Test Diff for S2A -- C26A .. 7.3 su PLAT230_ALERT_2_G Hirshfeld Test Diff for S3B -- C31B .. 6.1 su PLAT230_ALERT_2_G Hirshfeld Test Diff for S4A -- C36A .. 6.0 su PLAT230_ALERT_2_G Hirshfeld Test Diff for S4A -- C39A .. 5.4 su PLAT230_ALERT_2_G Hirshfeld Test Diff for C21A -- C22A .. 5.3 su PLAT301_ALERT_3_G Main Residue Disorder ............ Percentage = 49 Note PLAT302_ALERT_4_G Anion/Solvent Disorder ............ Percentage = 100 Note PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 6 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! Info PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 709 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 24 ALERT level C = Check. Ensure it is not caused by an omission or oversight 14 ALERT level G = General information/check it is not something unexpected 0 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 10 ALERT type 3 Indicator that the structure quality may be low 16 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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