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Acta Cryst. (2012). E68, m29-m30  [ doi:10.1107/S1600536811052378 ]

Aquabis(1,1,1,5,5,5-hexafluoroacetylacetonato)[4'-(4-pyridyl)-2,2':6',2''-terpyridine]ytterbium(III) chloride methanol monosolvate monohydrate

T. Okawara, J. Feng, M. Abe and Y. Hisaeda

Online 10 December 2011


Key indicators

checkCIF/PLATON results

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Datablock: I



Alert level B Crystal system given = triclinic PLAT430_ALERT_2_B Short Inter D...A Contact O7A .. O7A .. 2.54 Ang.
Alert level C PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT213_ALERT_2_C Atom F7A has ADP max/min Ratio ..... 3.4 prola PLAT213_ALERT_2_C Atom F7B has ADP max/min Ratio ..... 3.4 prola PLAT234_ALERT_4_C Large Hirshfeld Difference F1A -- C21A .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference F9A -- C26A .. 0.16 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C23 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C27 PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... >O7A PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) ..... <O7B PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C22 - C23 ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C23 - C24 ... 1.38 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C27 - C28 ... 1.37 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C28 - C29 ... 1.39 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Cl1 .. O7A .. 3.12 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 39 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 114 PLAT927_ALERT_1_C Reported and Calculated wR2 Differ by ......... 0.0026
Alert level G PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 41 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00100 Deg. PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C21A PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C25A PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C26A PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C30A PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C21B PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C25B PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C26B PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C30B PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 31 Perc. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 25 Perc. PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 34
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 19 ALERT level C = Check. Ensure it is not caused by an omission or oversight 14 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 22 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 4 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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