[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, m168
[ doi:10.1107/S1600536813004601 ]

Diaquabis{5-(pyridin-2-yl-[kappa]N)-3-[4-(pyridin-4-yl)phenyl]-1H-1,2,4-triazol-1-ido-[kappa]N1}iron(II)

B. Li


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.7 Ratio PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C15 PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C16
Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.70 PLAT213_ALERT_2_C Atom C15 has ADP max/min Ratio ..... 3.6 prola PLAT213_ALERT_2_C Atom C16 has ADP max/min Ratio ..... 3.4 prola PLAT234_ALERT_4_C Large Hirshfeld Difference N5 -- C16 .. 0.16 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C18 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N5 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C14 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.3 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0064 Ang PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 2.582 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.595 2
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 2 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large. 0.12 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 65 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 12 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 12 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 1 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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