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Acta Cryst. (2002). E58, m628-m630  [ doi:10.1107/S1600536802018378 ]

Poly[[hexaacetatodiethanoltrimagnesium(II)] diethanol solvate], a polymeric acetate-bridged magnesium chain structure

A. L. Hector and T. A. Mayer


Key indicators

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Red Alert Alert Level A:
ABSMU_01 Alert A The ratio of given/expected absorption coefficient lies outside the range 0.90 <> 1.10 Calculated value of mu = 0.132 Value of mu given = 0.165 CHEMW_01 Alert A The ratio of given/expected molecular weight as calculated from the _chemical_formula_sum lies outside the range 0.90 <> 1.10 Calculated formula weight = 483.4620 Formula weight given = 611.4700
Yellow Alert Alert Level C:
CHEMW_01 Alert 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. STRVAL_01 From the CIF: _refine_ls_abs_structure_Flack -0.600 From the CIF: _refine_ls_abs_structure_Flack_su 0.300 Alert C Flack parameter is too small General Notes
FORMU_01 There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: C20 H42 Mg3 O8 Atom count from _chemical_formula_moiety:C20 H42 Mg3 O16 FORMU_01 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 H42 Mg3 O8 Atom count from the _atom_site data: C20 H42 Mg3 O16 CELLZ_01 From the CIF: _cell_formula_units_Z 2 From the CIF: _chemical_formula_sum C20 H42 Mg3 O8 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 40.00 40.00 0.00 H 84.00 84.00 0.00 Mg 6.00 6.00 0.00 O 16.00 32.00 -16.00 Difference between formula and atom_site contents detected. ALERT: Large difference may be due to a symmetry error - see SYMMG tests REFLT_03 From the CIF: _diffrn_reflns_theta_max 27.46 From the CIF: _reflns_number_total 2628 Count of symmetry unique reflns 1829 Completeness (_total/calc) 143.69% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 799 Fraction of Friedel pairs measured 0.437 Are heavy atom types Z>Si present no ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases.
2 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
2 Alert Level C = Please check

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