[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, m1548-m1549
[ doi:10.1107/S1600536812047356 ]

Di-[mu]3-acetato-bis{[mu]-6,6'-diethoxy-2,2'-[propane-1,2-diylbis(nitrilomethanylylidene)]diphenolato}dicadmiumdisodium ethanol 0.67-solvate

S. W. Ng


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT410_ALERT_2_B Short Intra H...H Contact H48D .. H50 .. 1.81 Ang.
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.3 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for C5 -- C6 .. 5.8 su PLAT234_ALERT_4_C Large Hirshfeld Difference N5 -- C56 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N2 -- C12 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference N2 -- C13 .. 0.17 Ang. PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O12 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C39 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C51 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O6 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N2 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C5 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cd2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cd3 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Cd1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C49 - C50 ... 1.39 Ang. PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C49 - C54 ... 1.39 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 4.294 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 6 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 20
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: C47.33 H58 Cd2 N4 Na2 O12.6 Atom count from _chemical_formula_moiety:C47.34 H58.02 Cd2 N4 Na2 O1 PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 41 PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites .... 22 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 1 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.33 Ratio PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 10.73 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00200 Deg. PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cd3 -- O18 .. 12.5 su PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Cd1 -- N2 .. 6.3 su PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C43 PLAT242_ALERT_2_G Check Low Ueq as Compared to Neighbors for C43' PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 13 Perc. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 67 Perc. PLAT793_ALERT_4_G The Model has Chirality at C10 (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C11' (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C33 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C34' (Verify) .... R PLAT793_ALERT_4_G The Model has Chirality at C56 (Verify) .... S PLAT793_ALERT_4_G The Model has Chirality at C56' (Verify) .... S PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 176 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 35
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 20 ALERT level C = Check. Ensure it is not caused by an omission or oversight 24 ALERT level G = General information/check it is not something unexpected 4 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 5 ALERT type 3 Indicator that the structure quality may be low 11 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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