[Open access]

[Contents scheme]

Acta Cryst. (2012). E68, m1521-m1522
[ doi:10.1107/S1600536812047228 ]

Pentakis([mu]3-N,2-dioxidobenzene-1-carboximidato)di-[mu]2-formato-pentakis(1H-imidazole)methanolpentamanganese(III)manganese(II)-methanol-water (1/3.36/0.65)

B. R. Tigyer, M. Zeller and C. M. Zaleski

Key indicators

checkCIF/PLATON results

No syntax errors found

Alert level B Crystal system given = monoclinic PLAT417_ALERT_2_B Short Inter D-H..H-D H20A .. H22B .. 2.03 Ang. PLAT934_ALERT_3_B Number of (Iobs-Icalc)/SigmaW .gt. 10 Outliers . 2
Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 2.166 Test value = 1.875 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.69 PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 2.17 eA-3 PLAT414_ALERT_2_C Short Intra D-H..H-X H20A .. H51C .. 1.95 Ang. PLAT415_ALERT_2_C Short Inter D-H..H-X H51C .. H22C .. 2.13 Ang. PLAT417_ALERT_2_C Short Inter D-H..H-D H20A .. H22C .. 2.10 Ang. PLAT420_ALERT_2_C D-H Without Acceptor >N7 - >H7 ... ? PLAT480_ALERT_4_C Long H...A H-Bond Reported H47 .. N14 .. 2.68 Ang. PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.562 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 18 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 2.16 eA-3 PLAT971_ALERT_2_C Large Calcd. Non-Metal Positive Residual Density 1.59 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 1.07A from O24 . 0.98 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: C56.36 H60.76 Mn6 N15 O24.0 Atom count from _chemical_formula_moiety:C56.36 H60.74 Mn6 N15 O24.0 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 16 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 12.10 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 5 Perc. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 26 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 221 PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 17 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 5 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 6 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

Copyright © International Union of Crystallography
IUCr Webmaster