[Open access]

Acta Cryst. (2013). E69, i29
[ doi:10.1107/S1600536813010714 ]

Mg6.75(OH)3(H0.166AsO4)3(HAsO4), a member of the M1-xM'6(OH)3(H2x/3AsO4)3(HAsO4) family (M,M' = Co; Ni)

M. Weil


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.4 Ratio PLAT731_ALERT_1_C Bond Calc 2.054(5), Rep 2.053(2) ...... 3 su-Ra MG2 -O3 1.555 6.654 # 12 PLAT915_ALERT_3_C Low Friedel Pair Coverage ...................... 77 Perc. PLAT972_ALERT_2_C Large Calcd. Non-Metal Negative Residual Density -2.16 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.88A from O4 . 0.62 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.99A from O4 . 0.62 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 1.03A from O4 . 0.60 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.85A from O4 . 0.60 eA-3 PLAT975_ALERT_2_C Positive Residual Density at 0.64A from O5 . 0.57 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.77A from O3 . -0.77 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 0.98A from O4 . -0.62 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 1.06A from O3 . -0.56 eA-3 PLAT976_ALERT_2_C Negative Residual Density at 1.07A from O3 . -0.56 eA-3
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:H4.5 As4 Mg6.75 O19 Atom count from the _atom_site data: As4 Mg6.75 O19 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 2 From the CIF: _chemical_formula_sum As4 H4.50 Mg6.75 O19 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff As 8.00 8.00 0.00 H 9.00 0.00 9.00 Mg 13.50 13.50 0.00 O 38.00 38.00 0.00 PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 3 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 5 Perc.
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 16 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 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 1 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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