[Open access]

[Contents scheme]

Acta Cryst. (2014). E70, o610-o611
[ doi:10.1107/S1600536814009076 ]


H.-J. Ma and Z.-R. Qu

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B PLAT919_ALERT_3_B Reflection # Likely Affected by the Beamstop ... 1 Check PLAT922_ALERT_1_B wR2 in the CIF and FCF Differ by ............... -0.0265 Check PLAT927_ALERT_1_B Reported and Calculated wR2 Differ by ......... -0.0379 Check PLAT928_ALERT_1_B Reported and Calculated S value Differ by . -0.309 PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 7 Check
Alert level C PLAT242_ALERT_2_C Low Ueq as Compared to Neighbors for ..... C11 Check PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C8 -C13 1.37 Ang. PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 39 Why ? PLAT918_ALERT_3_C Reflection(s) with I(obs) much smaller I(calc) . 5 Check PLAT921_ALERT_1_C R1 in the CIF and FCF Differ by ............... -0.0025 Check PLAT923_ALERT_1_C S values in the CIF and FCF Differ by ....... -0.217 Check PLAT926_ALERT_1_C Reported and Calculated R1 Differ by ......... -0.0013 Check PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S . 12.04
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF Please Do ! PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical ? Check PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00200 Degree PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K) 293 Check PLAT200_ALERT_1_G Reported _diffrn_ambient_temperature ..... (K) 293 Check PLAT434_ALERT_2_G Short Inter HL..HL Contact Br2 .. Br3 . 3.57 Ang. PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 20 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 5 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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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