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Acta Cryst. (2013). E69, m72
[ doi:10.1107/S160053681205115X ]

Bis(diethylamido-[kappa]N)(diethylamine-[kappa]N)bis(2,6-diisopropylphenylamido-[kappa]N)zirconium(IV)

M. Zauliczny, R. Grubba, L. Ponikiewski and J. Pikies


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Zr1 -- N3 .. 19.5 su PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Zr1 -- N4 .. 18.5 su
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.5 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Uiso(max)/Uiso(min) .. 4.2 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C31 PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1A ... ? PLAT420_ALERT_2_C D-H Without Acceptor N2 - H2 ... ? PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 6.121 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 8 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 4 PLAT922_ALERT_1_C wR2 in the CIF and FCF Differ by ............... -0.0011 PLAT923_ALERT_1_C S values in the CIF and FCF Differ by ....... 0.100 PLAT927_ALERT_1_C Reported and Calculated wR2 Differ by ......... -0.0012 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.52 eA-3 PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on Zr1 1.24 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.83A from N2 . 0.68 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.89A from N1 . 0.58 eA-3
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C36 H67 N5 Zr1 Atom count from _chemical_formula_moiety: 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 ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 9.66 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00300 Deg. PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT794_ALERT_5_G Note: Tentative Bond Valency for Zr1 (IV) 4.47 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 15 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 8 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 5 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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