[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o1585
[ doi:10.1107/S1600536813025890 ]


S. A. Inglebert, Y. Arun, K. Sethusankar and P. T. Perumal

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level C RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.252 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for S1 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0045 Ang. PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C3 - C4 ... 1.53 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 7 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 1
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 4 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 4 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.14 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT793_ALERT_4_G The Model has Chirality at C5 (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C8 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C9 (Verify) .... R PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 5 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 35
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 7 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 2 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 6 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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