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Acta Cryst. (2012). E68, m41-m42  [ doi:10.1107/S1600536811052688 ]

Pentaaqua(5-carboxypyridine-2-carboxylato-[kappa]2N,O2)(pyridine-2,5-dicarboxylato-[kappa]2N,O2)cerium(III) tetrahydrate

N. Ma, T. Zhang and G.-R. Yang

Online 10 December 2011


Key indicators

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Alert level C PLAT223_ALERT_4_C Large Solvent/Anion H Ueq(max)/Ueq(min) ... 3.1 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ce1 -- O1 .. 6.1 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Ce1 -- O5W .. 5.3 su PLAT480_ALERT_4_C Long H...A H-Bond Reported H8WA .. O1 .. 2.64 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C14 H17 Ce N2 O13 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 13 PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 29 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 6.91 PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 18 PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 H2 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 3 H2 O PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 5 H2 O PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 28 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 86 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 8 ALERT level C = Check. Ensure it is not caused by an omission or oversight 9 ALERT level G = General information/check it is not something unexpected 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 7 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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