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Acta Cryst. (2012). E68, m21-m22  [ doi:10.1107/S1600536811051956 ]

Poly[[hexaaqua([mu]2-oxalato-[kappa]4O1,O2:O1',O2')bis([mu]3-pyridine-2,4-dicarboxylato-[kappa]4N,O1:O1':O4)dicerium(III)] monohydrate]

F. M. Shen and S. F. Lush

Online 7 December 2011


Key indicators

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Alert level B PLAT417_ALERT_2_B Short Inter D-H..H-D H7B .. H10B .. 2.05 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H9A .. H10B .. 2.09 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H9B .. H10A .. 2.07 Ang. PLAT417_ALERT_2_B Short Inter D-H..H-D H9B .. H10B .. 2.08 Ang. PLAT971_ALERT_2_B Large Calcd. Non-Metal Positive Residual Density 2.57 eA-3 PLAT972_ALERT_2_B Large Calcd. Non-Metal Negative Residual Density -2.53 eA-3
Alert level C PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O4 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O5 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Ce PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 8 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 43 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.74 eA-3 PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density -1.65 eA-3 PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density -1.53 eA-3
Alert level G PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 1 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00100 Deg. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ce -- O5 .. 6.0 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ce -- O7 .. 9.0 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Ce -- O9 .. 11.5 su PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 Perc. PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 6 ALERT level B = A potentially serious problem, consider carefully 9 ALERT level C = Check. Ensure it is not caused by an omission or oversight 8 ALERT level G = General information/check it is not something unexpected 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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