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Acta Cryst. (2005). E61, m772-m774  [ doi:10.1107/S1600536805009062 ]

Diaqua[(1R,2R)-N,N'-bis(3,5-dibromosalicylidene)cyclohexane-1,2-diamine-[kappa]4O,N,N',O']manganese(III) perchlorate dihydrate

T. Akitsu, Y. Takeuchi and Y. Einaga

Online 31 March 2005

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......         O9
Author Response: H atoms of the aqua ligands, O3 and O4, and solvents, O9 and O10, were not included, since they could not be observed in difference Fourier maps, nor located uniquely by considering hydrogen-bonding features. 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O10
Author Response: H atoms of the aqua ligands, O3 and O4, and solvents, O9 and O10, were not included, since they could not be observed in difference Fourier maps, nor located uniquely by considering hydrogen-bonding features. 

Alert level B
ABSTM02_ALERT_3_B  The ratio of expected to reported Tmax/Tmin(RR) is > 1.50
            Tmin and Tmax reported:      0.246     0.307
            Tmin and Tmax expected:      0.133     0.307
            RR =      1.850
            Please check that your absorption correction is appropriate.
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ......       1.00 Sigma 
PLAT060_ALERT_3_B Ratio Tmax/Tmin (Exp-to-Rep) (too) Large .......       1.79       
PLAT341_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         16       
PLAT430_ALERT_2_B Short Inter D...A Contact  O3     ..  O9      ..       2.80 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O4     ..  O10     ..       2.68 Ang.  
PLAT430_ALERT_2_B Short Inter D...A Contact  O7     ..  O10     ..       2.82 Ang.  


Alert level C
CHEMW01_ALERT_1_C  The difference between the given and expected weight for
            compound is greater 1 mass unit. Check that all hydrogen
            atoms have been taken into account.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.90 Ratio 
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C10     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        Cl1     
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br1    ..  O8      ..       3.12 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Br3    ..  O3      ..       3.34 Ang.  
PLAT432_ALERT_2_C Short Inter X...Y Contact  C3     ..  C18     ..       3.13 Ang.  


Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C20 H24 Br4 Cl1 Mn1 N2 O10
            Atom count from the _atom_site data:  C20 H16 Br4 Cl1 Mn1 N2 O10
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional?
           From the CIF: _cell_formula_units_Z    2
           From the CIF: _chemical_formula_sum  C20 H24 Br4 Cl Mn N2 O10
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         40.00     40.00    0.00
           H         48.00     32.00   16.00
           Br         8.00      8.00    0.00
           Cl         2.00      2.00    0.00
           Mn         2.00      2.00    0.00
           N          4.00      4.00    0.00
           O         20.00     20.00    0.00
REFLT03_ALERT_4_G  WARNING: Large fraction of Friedel related reflns may
                     be needed to determine absolute structure
           From the CIF: _diffrn_reflns_theta_max           27.56
           From the CIF: _reflns_number_total               3620
           Count of symmetry unique reflns         3628
           Completeness (_total/calc)             99.78%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present        yes


   2 ALERT level A = In general: serious problem
   7 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion

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