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Acta Cryst. (2010). E66, m1403  [ doi:10.1107/S1600536810039759 ]


R. Grubba, J. Chojnacki and J. Pikies

Online 13 October 2010

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.92
Author Response: the missing data are due to twinning. The overlapped, non-separable reflections were not included in the refinement.

Alert level B PLAT911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L= 0.597 422
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 25.10 From the CIF: _diffrn_reflns_theta_full 25.10 From the CIF: _reflns_number_total 4818 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5243 Completeness (_total/calc) 91.89% RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.258 PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.92 PLAT084_ALERT_2_C High wR2 Value ................................. 0.26 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C18 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 10 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C2 - C3 ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C3 - C4 ... 1.37 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C4 - C5 ... 1.39 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 3
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 14.08 PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) . 1.17 Ratio
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 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 7 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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