[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, m1196-m1197
[ doi:10.1107/S1600536812035647 ]


M. Sertçelik, N. Çaylak Delibas, S. Çevik, H. Necefoglu and T. Hökelek

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 2
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.497 From the CIF: _refine_ls_abs_structure_Flack_su 0.014 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.02 PLAT213_ALERT_2_C Atom C6 has ADP max/min Ratio ..... 3.8 prola PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.9 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0090 Ang PLAT367_ALERT_2_C Long? C(sp?)-C(sp?) Bond C5 - C5_e ... 1.62 Ang. PLAT975_ALERT_2_C Positive Residual Density at 0.97A from O2 . 0.78 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.82A from O2 . -0.44 eA-3
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 28.49 From the CIF: _reflns_number_total 1542 Count of symmetry unique reflns 814 Completeness (_total/calc) 189.43% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 728 Fraction of Friedel pairs measured 0.894 Are heavy atom types Z>Si present yes PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 0.497 PLAT343_ALERT_2_G Check sp? Angle Range in Main Residue for .. C5 PLAT792_ALERT_1_G Note: The Model has Chirality at C6 (Verify) R PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 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 3 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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