[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, m1464
[ doi:10.1107/S1600536812045540 ]


J. Ashurov, M. Ziyaev, B. Ibragimov and S. Talipov

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B PLAT973_ALERT_2_B Large Calcd. Positive Residual Density on Ni1 1.56 eA-3
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 2.779 Test value = 2.100 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.272 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.972 PLAT084_ALERT_2_C High wR2 Value ................................. 0.27 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.10 PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 2.78 eA-3 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0079 Ang PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT918_ALERT_3_C Reflection(s) # with I(obs) much smaller I(calc) 3 PLAT939_ALERT_3_C Large Value of Not (SHELXL) Weight Optimized S . 10.42 PLAT976_ALERT_2_C Negative Residual Density at 1.04A from O1W . -0.54 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.79A from O3 . -0.53 eA-3
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF ... ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 4 PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.20 PLAT194_ALERT_1_G Missing _cell_measurement_reflns_used datum .... ? PLAT195_ALERT_1_G Missing _cell_measurement_theta_max datum .... ? PLAT196_ALERT_1_G Missing _cell_measurement_theta_min datum .... ? PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 4 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 58
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 13 ALERT level C = Check. Ensure it is not caused by an omission or oversight 10 ALERT level G = General information/check it is not something unexpected 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 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 2 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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