Acta Cryst. (2012). E68, o112 [ doi:10.1107/S1600536811051786 ]
Online 14 December 2011
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Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.1 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C23
Alert level C THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5877 PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 5.8 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C13 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C17 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0066 Ang PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C17 - C18 ... 1.41 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.588 31 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 68 Perc.
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 24.69 From the CIF: _reflns_number_total 3699 Count of symmetry unique reflns 2311 Completeness (_total/calc) 160.06% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1388 Fraction of Friedel pairs measured 0.601 Are heavy atom types Z>Si present no PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT792_ALERT_1_G Note: The Model has Chirality at C10 (Verify) R
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 3 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 5 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check
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