Acta Cryst. (2004). E60, i84-i85  [ doi:10.1107/S160053680401373X ]

NH₄Fe^IIH(SO₄)₂·2H₂O

F. Heinicke, H.-W. Lerner and M. Bolte

Online 12 June 2004

Key indicators

• Single-crystal X-ray study
• T = 100 K
• Mean (S-O) = 0.001 Å
• H-atom completeness 89%
• R factor = 0.018
• wR factor = 0.049
• Data-to-parameter ratio = 10.7

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O5     -   H5A    ...       0.71 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:H9 Fe1 N1 O10 S2
            Atom count from the _atom_site data:  H8 Fe1 N1 O10 S2
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  Fe H9 N O10 S2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           Fe         1.00      1.00    0.00
           H          9.00      8.00    1.00
           N          1.00      1.00    0.00
           O         10.00     10.00    0.00
           S          2.00      2.00    0.00

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   3 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

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

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