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Acta Cryst. (2010). E66, m1226-m1227  [ doi:10.1107/S1600536810034999 ]

Incorporation of [mu]3-CO3 into an MnIII/MnIV Mn12 cluster: {[(cyclam)MnIV([mu]-O)2MnIII(H2O)([mu]-OH)]6([mu]3-CO3)2}Cl8·24H2O

B. B. Levaton and M. M. Olmstead

Online 8 September 2010

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O16
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O17
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O18
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) .......        O19
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_A Short Inter D...A Contact  O24A   ..  O25B    ..       2.48 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_A Short Inter D...A Contact  O22A   ..  O22A    ..       2.25 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT431_ALERT_2_A Short Inter HL..A Contact  Cl2    ..  O25D    ..       2.75 Ang.
Author Response: disorder in the hydrate sites yields a short contact 

Alert level B
PLAT430_ALERT_2_B Short Inter D...A Contact  O2     ..  O24A    ..       2.82 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_B Short Inter D...A Contact  O8     ..  O21A    ..       2.77 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_B Short Inter D...A Contact  O8     ..  O21B    ..       2.80 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_B Short Inter D...A Contact  O15    ..  O23A    ..       2.76 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_B Short Inter D...A Contact  O15    ..  O23B    ..       2.78 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_B Short Inter D...A Contact  O16    ..  O22B    ..       2.77 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_B Short Inter D...A Contact  O17    ..  O27     ..       2.72 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_B Short Inter D...A Contact  O17    ..  O18     ..       2.76 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_B Short Inter D...A Contact  O17    ..  O19     ..       2.80 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_B Short Inter D...A Contact  O18    ..  O23B    ..       2.72 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_B Short Inter D...A Contact  O18    ..  O23A    ..       2.78 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_B Short Inter D...A Contact  O19    ..  O28     ..       2.75 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_B Short Inter D...A Contact  O20    ..  O31     ..       2.77 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_B Short Inter D...A Contact  O21A   ..  O31     ..       2.54 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_B Short Inter D...A Contact  O24A   ..  O25B    ..       2.71 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_B Short Inter D...A Contact  O25B   ..  O25B    ..       2.56 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT431_ALERT_2_B Short Inter HL..A Contact  Cl2    ..  O25C    ..       2.93 Ang.
Author Response: disorder in the hydrate sites yields a short contact 
PLAT910_ALERT_3_B Missing # of FCF Reflections Below Th(Min) .....         13      


Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.99 <> 1.01
           From the CIF: _cell_formula_units_Z                    1
           From the CIF: _chemical_formula_weight          3099.42
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01   62.00  744.68
           H         1.01  162.00  163.30
           N        14.01   24.00  336.17
           O        16.00   54.00  863.95
           Mn       54.94   12.00  659.26
           Cl       35.45    8.00  283.62
           Calculated formula weight             3050.97
PLAT202_ALERT_3_C Isotropic non-H Atoms in Anion/Solvent .........          3      
PLAT213_ALERT_2_C Atom C31             has ADP max/min Ratio .....       3.20 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.88 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Uiso(max)/Uso(min) ...       4.11 Rati
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.15      
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      >O21A     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      >O23A     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      >O24A     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O21B     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O22A     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O22B     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O22C     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O23B     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O24B     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O25A     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O25B     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O26A     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....      <O26B     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O27     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O28     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O29     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O30     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O31     
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          8      
PLAT420_ALERT_2_C D-H Without Acceptor       N12    -   H12    ...          ?      
PLAT430_ALERT_2_C Short Inter D...A Contact  O16    ..  O22A    ..       2.87 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_C Short Inter D...A Contact  O23A   ..  O30     ..       2.89 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT430_ALERT_2_C Short Inter D...A Contact  O24A   ..  O25A    ..       2.85 Ang.
Author Response: hydrogen atoms were not located for this hydrate group 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl1    ..  O16     ..       3.15 Ang.
Author Response: disorder in the hydrate sites yields a short contact 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl1    ..  O19     ..       3.15 Ang.
Author Response: disorder in the hydrate sites yields a short contact 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl2    ..  O16     ..       3.08 Ang.
Author Response: disorder in the hydrate sites yields a short contact 
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L=  0.600          9      
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................    3099.42      
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              O2                                                               
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          9      
              O                                                                
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         10      
              O                                                                
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         12      
              O                                                                
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         16      
              Cl                                                               
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         17      
              Cl                                                               
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #         28      
              O                                                                
PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L=  0.600         32      


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:C62 H210 Cl8 Mn12 N24 O54
            Atom count from the _atom_site data:  C62 H162 Cl8 Mn12 N24 O54
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    1
           From the CIF: _chemical_formula_sum  C62 H210 Cl8 Mn12 N24 O54
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         62.00     62.00    0.00
           H        210.00    162.00   48.00
           Cl         8.00      8.00    0.00
           Mn        12.00     12.00    0.00
           N         24.00     24.00    0.00
           O         54.00     54.00    0.00
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         12      
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................      31.00 Perc.
PLAT764_ALERT_4_G Overcomplete CIF Bond List Detected (Rep/Expd) .       1.17 Ratio
PLAT793_ALERT_4_G The Model has Chirality at N1      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at N2      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at N3      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at N4      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at N5      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at N6      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at N7      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at N8      (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at N9      (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at N10     (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at N11     (Verify) ....          R      
PLAT793_ALERT_4_G The Model has Chirality at N12     (Verify) ....          R      
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !


   7 ALERT level A = In general: serious problem
  18 ALERT level B = Potentially serious problem
  46 ALERT level C = Check and explain
  19 ALERT level G = General alerts; check

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  54 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
  22 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

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