[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, m1465
[ doi:10.1107/S1600536812045461 ]


S. M. M. Knapp, L. N. Zakharov and D. R. Tyler

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B PLAT390_ALERT_3_B Deviating Methyl C7 X-C-H Bond Angle ...... 121 Deg.
Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.2 Ratio PLAT245_ALERT_2_C U(iso) H10C Smaller than U(eq) C10 by ... 0.018 AngSq PLAT245_ALERT_2_C U(iso) H13 Smaller than U(eq) C13 by ... 0.011 AngSq PLAT390_ALERT_3_C Deviating Methyl C9 X-C-H Bond Angle ...... 117 Deg. PLAT391_ALERT_3_C Deviating Methyl C7 H-C-H Bond Angle ...... 102 Deg. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 6
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ... ? PLAT128_ALERT_4_G Alternate Setting of Space-group P21/c ....... P21/n PLAT164_ALERT_4_G Nr. of Refined C-H H-Atoms in Heavy-Atom Struct. 29 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 19
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 4 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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