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Acta Cryst. (2013). E69, m393-m394  [ doi:10.1107/S1600536813015857 ]

[mu]3-Acetato-[mu]2-acetato-(dimethylformamide)pentakis([mu]-N,2-dioxidobenzene-1-carboximidato)pentakis(1-methyl-1H-imidazole)pentamanganese(III)manganese(II)-diethyl ether-dimethylformamide-methanol-water (1/1/1/1/0.49)

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


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Alert level B Crystal system given = triclinic PLAT021_ALERT_4_B Ratio Unique / Expected Reflections too High ... 1.156 PLAT921_ALERT_1_B R1 in the CIF and FCF Differ by ............... 0.0060
Author Response: The data are based on a split crystal refined based on an hkl file in hklf 5 format.
PLAT922_ALERT_1_B wR2 in the CIF and FCF Differ by ...............     0.0154      
Author Response: The data are based on a split crystal refined based on an hkl file in hklf 5 format.
PLAT926_ALERT_1_B Reported and Calculated   R1 Differ by .........     0.0060      
Author Response: The data are based on a split crystal refined based on an hkl file in hklf 5 format.
PLAT927_ALERT_1_B Reported and Calculated  wR2 Differ by .........     0.0154      
Author Response: The data are based on a split crystal refined based on an hkl file in hklf 5 format.

Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.134 PLAT020_ALERT_3_C The value of Rint is greater than 0.12 ......... 0.134 PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? Check PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0129 Ang. PLAT413_ALERT_2_C Short Inter XH3 .. XHn H32 .. H70D .. 2.12 Ang. PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 267 PLAT923_ALERT_1_C S values in the CIF and FCF Differ by ....... 0.077 PLAT934_ALERT_3_C Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 1 PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on Mn3 1.09 eA-3 PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on Mn5 1.07 eA-3 PLAT973_ALERT_2_C Large Calcd. Positive Residual Density on Mn1 1.04 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: C69.61958 H85.36170 Mn6 N16 Atom count from _chemical_formula_moiety:C68.61957 H73.38041 Mn6 N16 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? Do ! PLAT007_ALERT_5_G Note: Number of Unrefined Donor-H Atoms ........ 2 PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? Check PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 15.41 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal .......... 0.00400 Deg. PLAT244_ALERT_4_G Low 'Solvent' Ueq as Compared to Neighbors of O23 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 5 % PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 60 % PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd. # 2 C3 H7 N O PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 93 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 96
0 ALERT level A = Most likely a serious problem - resolve or explain 5 ALERT level B = A potentially serious problem, consider carefully 12 ALERT level C = Check. Ensure it is not caused by an omission or oversight 12 ALERT level G = General information/check it is not something unexpected 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 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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