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Acta Cryst. (2013). E69, o1220  [ doi:10.1107/S160053681301828X ]


R. Santhakumari, S. Selvanayagam, K. Ramamurthi, N. Radha and B. M. Yamin

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level A PLAT234_ALERT_4_A Large Hirshfeld Difference C13 -- C14' .. 0.32 Ang.
Author Response: Relates to disordered C14 and C15 atoms

Alert level B Crystal system given = triclinic PLAT019_ALERT_1_B Check _diffrn_measured_fraction_theta_full/_max 0.975 PLAT213_ALERT_2_B Atom C14' has ADP max/min Ratio ..... 4.5 prola PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.4 Ratio
Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.9 Ratio PLAT234_ALERT_4_C Large Hirshfeld Difference C13 -- C14 .. 0.23 Ang.
Author Response: Relates to disordered C14 and C15 atoms
PLAT334_ALERT_2_C Small Average Benzene  C-C Dist. C1     -C6            1.37 Ang. 
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............     0.0075 Ang. 
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......     22.871      
PLAT906_ALERT_3_C Large K value in the Analysis of Variance ......      4.199      
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.595         28      

Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 2 PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.13 PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C14 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 10 % PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 4
1 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 7 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 1 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 7 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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