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Acta Cryst. (2008). E64, i11-i12  [ doi:10.1107/S1600536807068869 ]

Poly[[hexa-[mu]-cyanido-manganese(II)iron(III)] pentahydrate]

T. Matsuda, H. Tokoro, M. Shiro, K. Hashimoto and S. Ohkoshi

Online 9 January 2008

Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level A
PLAT430_ALERT_2_A Short Inter D...A Contact  O1     ..  O3      ..       2.18 Ang.
Author Response: ... The short contact between O1 and O3 atoms does not exist since the site occupancies for O1 and O3 atoms are 1/12 and 1/6, respectively. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C1     ..  O3      ..       2.30 Ang.
Author Response: ... The short contact between C1 and O3 atoms does not exist since the site occupancies for C1 and O3 atoms are 2/3 and 1/6, respectively. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C1     ..  O3      ..       2.30 Ang.
Author Response: ... The short contact between C1 and O3 atoms does not exist since the site occupancies for C1 and O3 atoms are 2/3 and 1/6, respectively. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C1     ..  O3      ..       2.30 Ang.
Author Response: ... The short contact between C1 and O3 atoms does not exist since the site occupancies for C1 and O3 atoms are 2/3 and 1/6, respectively. 
PLAT432_ALERT_2_A Short Inter X...Y Contact  C1     ..  O3      ..       2.30 Ang.
Author Response: ... The short contact between C1 and O3 atoms does not exist since the site occupancies for C1 and O3 atoms are 2/3 and 1/6, respectively. 

Alert level B
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ......       1.00 Sigma
PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for         N1     
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        Mn1     
PLAT301_ALERT_3_B Main Residue  Disorder .........................      29.00 Perc.
PLAT430_ALERT_2_B Short Inter D...A Contact  N1     ..  O3      ..       2.71 Ang.
Author Response: ... The short contact between O1 and O3 atoms does not exist since the site occupancies for O1 and O3 atoms are 1/12 and 1/6, respectively. 
PLAT430_ALERT_2_B Short Inter D...A Contact  N1     ..  O3      ..       2.71 Ang.
Author Response: ... The short contact between O1 and O3 atoms does not exist since the site occupancies for O1 and O3 atoms are 1/12 and 1/6, respectively. 
PLAT430_ALERT_2_B Short Inter D...A Contact  N1     ..  O3      ..       2.71 Ang.
Author Response: ... The short contact between O1 and O3 atoms does not exist since the site occupancies for O1 and O3 atoms are 1/12 and 1/6, respectively. 
PLAT430_ALERT_2_B Short Inter D...A Contact  N1     ..  O3      ..       2.71 Ang.
Author Response: ... The short contact between O1 and O3 atoms does not exist since the site occupancies for O1 and O3 atoms are 1/12 and 1/6, respectively. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O3      ..       2.76 Ang.
Author Response: ... The short contact between O1 and O3 atoms does not exist since the site occupancies for O1 and O3 atoms are 1/12 and 1/6, respectively. 
PLAT430_ALERT_2_B Short Inter D...A Contact  O1     ..  O3      ..       2.76 Ang.
Author Response: ... The short contact between O1 and O3 atoms does not exist since the site occupancies for O1 and O3 atoms are 1/12 and 1/6, respectively. 

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                    4
           From the CIF: _chemical_formula_weight           286.50
           TEST: Calculate formula weight from _atom_site_*
           atom     mass    num     sum
           C        12.01    4.00   48.05
           H         1.01    0.00    0.00
           Fe       55.85    0.67   37.23
           Mn       54.94    1.00   54.94
           N        14.01    4.00   56.03
           O        16.00    5.00   79.99
           Calculated formula weight              276.23
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98      
PLAT040_ALERT_1_C No H-atoms in this Carbon Containing Compound ..          ?
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................     286.50      
PLAT044_ALERT_1_C Calculated and Reported Dx Differ ..............          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.25 Ratio
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT076_ALERT_1_C Occupancy       0.17 less than 1.0 for Sp.pos  .         O3      
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT213_ALERT_2_C Atom O1      has ADP max/min Ratio .............       3.70 prola
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc.
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....        >O2     
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....        <O3     
PLAT702_ALERT_1_C Angle   Calc     78.7(3), Rep   78.19(14), Dev..       1.70 Sigma
              O1   -MN1  -N1      1.555   1.555   3.555                        


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:C4 H10 Fe0.6667 Mn1 N4 O5
            Atom count from the _atom_site data:  C4. Fe0.6667 Mn1 N4. O5.0044
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    4
           From the CIF: _chemical_formula_sum  C4 H10 Fe0.6667 Mn N4 O5
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         16.00     16.00    0.00
           H         40.00      0.00   40.00
           Fe         2.67      2.67    0.00
           Mn         4.00      4.00    0.00
           N         16.00     16.00    0.00
           O         20.00     20.00    0.00
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           45.06
           From the CIF: _reflns_number_total                278
           Count of symmetry unique reflns            0
           Completeness (_total/calc)      Infinity    %
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured       278
           Fraction of Friedel pairs measured Infinity
           Are heavy atom types Z>Si present        yes


   5 ALERT level A = In general: serious problem
  10 ALERT level B = Potentially serious problem
  16 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

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

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