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Acta Cryst. (2011). E67, m950-m951  [ doi:10.1107/S1600536811022835 ]

Poly[hemi(hexaaquazinc) [[[mu]2-1,3-bis(1,2,4-triazol-1-yl)methane]([mu]2-5-sulfonatobenzene-1,3-dicarboxylato)zinc] sesquihydrate]

S.-Y. Liu and L. Tian

Online 18 June 2011


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Alert level C PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT233_ALERT_4_C Hirshfeld (M-X Solvent) Zn2 -- O8 .. 14.0 su PLAT233_ALERT_4_C Hirshfeld (M-X Solvent) Zn2 -- O9 .. 13.0 su PLAT233_ALERT_4_C Hirshfeld (M-X Solvent) Zn2 -- O10 .. 11.5 su PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Zn2 PLAT245_ALERT_2_C U(iso) H8A Smaller than U(eq) O8 by ... 0.029 AngSq PLAT245_ALERT_2_C U(iso) H8B Smaller than U(eq) O8 by ... 0.029 AngSq PLAT245_ALERT_2_C U(iso) H9A Smaller than U(eq) O9 by ... 0.025 AngSq PLAT245_ALERT_2_C U(iso) H9B Smaller than U(eq) O9 by ... 0.025 AngSq PLAT245_ALERT_2_C U(iso) H10A Smaller than U(eq) O10 by ... 0.028 AngSq PLAT245_ALERT_2_C U(iso) H10B Smaller than U(eq) O10 by ... 0.028 AngSq PLAT245_ALERT_2_C U(iso) H11A Smaller than U(eq) O11 by ... 0.021 AngSq PLAT245_ALERT_2_C U(iso) H11B Smaller than U(eq) O11 by ... 0.021 AngSq PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... *O12 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 7 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.64 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.54 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.52 eA-3
Alert level G PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 1 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 6 Perc. PLAT794_ALERT_5_G Note: Tentative Bond Valency for Zn2 (II) 2.20 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 30 PLAT909_ALERT_3_G Percentage of Observed Data at Theta(Max) still 60 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 20 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 4 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 4 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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