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Acta Cryst. (2005). E61, i135-i136  [ doi:10.1107/S1600536805020507 ]

Reinvestigation of polyhalite, K2Ca2Mg(SO4)4·2H2O

L. Bindi

Online 6 July 2005

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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:H4 Ca2 K2 Mg1 O18 S4 Atom count from the _atom_site data: Ca2 K2 Mg1 O18 S4 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 Ca2 H4 K2 Mg1 O18 S4 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff Ca 2.00 2.00 0.00 H 4.00 0.00 4.00 K 2.00 2.00 0.00 Mg 1.00 1.00 0.00 O 18.00 18.00 0.00 S 4.00 4.00 0.00
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 2 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 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

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