[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, o3100
[ doi:10.1107/S1600536812041621 ]


R. Yokota, C. Kitamura and T. Kawase

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.390 From the CIF: _refine_ls_abs_structure_Flack_su 0.010 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.979 PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero ..... 0.390 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 4 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 6 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 76 Perc.
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 27.46 From the CIF: _reflns_number_total 2267 Count of symmetry unique reflns 1466 Completeness (_total/calc) 154.64% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 801 Fraction of Friedel pairs measured 0.546 Are heavy atom types Z>Si present yes PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size .... 0.62 mm PLAT333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C5 -C14 1.42 Ang. PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 15
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 6 ALERT level C = Check. Ensure it is not caused by an omission or oversight 5 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster