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Acta Cryst. (2005). E61, m430-m432  [ doi:10.1107/S1600536805002734 ]


K. E. Preuss, J. Wu and M. Jennings

Online 5 February 2005

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.64 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C37
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.504 From the CIF: _refine_ls_abs_structure_Flack_su 0.019 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 0.50 PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.75 mm PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.65 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.30 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C87 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C16 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C36 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C57 PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C86 - C87 ... 1.39 Ang.
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 25.03 From the CIF: _reflns_number_total 7614 Count of symmetry unique reflns 4327 Completeness (_total/calc) 175.96% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3287 Fraction of Friedel pairs measured 0.760 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 9 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

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