[Open access]

Acta Cryst. (2012). E68, i86-i87
[ doi:10.1107/S160053681204384X ]

Redetermination of durangite, NaAl(AsO4)F

G. W. Downs, B. N. Yang, R. M. Thompson, M. D. Wenz and M. B. Andrade

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 .. ? PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 4
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:H0.27 Al0.91 As1 F0.73 Fe.09 L Atom count from the _atom_site data: Al0.91 As1 F0.73 Fe.09 Li.05 N 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 Al0.91 As F0.73 Fe0.09 H0.27 Li0 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff Al 3.64 3.64 0.00 As 4.00 4.00 0.00 F 2.92 2.92 0.00 Fe 0.36 0.36 0.00 H 1.08 0.00 1.08 Li 0.20 0.20 0.00 Na 3.80 3.80 0.00 O 17.08 17.08 0.00 PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 2 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_G Calculated and Reported Z Differ by ............ 0.25 Ratio PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 19 Perc. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 Perc. PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) ..... OH PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 1 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... ! PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 3 PLAT961_ALERT_5_G Dataset Contains no Negative Intensities ....... !
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 4 ALERT level C = Check. Ensure it is not caused by an omission or oversight 17 ALERT level G = General information/check it is not something unexpected 8 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion 4 ALERT type 5 Informative message, check

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