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Acta Cryst. (2012). E68, i7-i8  [ doi:10.1107/S1600536811052822 ]

Pyrosmalite-(Fe), Fe8Si6O15(OH,Cl)10

H. Yang, R. T. Downs, Y. W. Yang and W. H. Allen

Online 14 December 2011


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B PLAT420_ALERT_2_B D-H Without Acceptor OH4 - H3 ... ?
Alert level C PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ? PLAT355_ALERT_3_C Long O-H Bond (0.82A) OH4 - H3 ... 1.03 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H3 .. O2 .. 2.66 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H3 .. O2 .. 2.66 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H3 .. O2 .. 2.66 Ang. PLAT731_ALERT_1_C Bond Calc 1.6015(15), Rep 1.6014(6) ...... 3 su-Ra SI1 -O3 1.555 1.555 # 34 PLAT731_ALERT_1_C Bond Calc 1.6242(16), Rep 1.6242(7) ...... 2 su-Ra SI1 -O2 1.555 1.555 # 36 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 2
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:H8.48 Cl1.855 Fe8 O23.58499 Si Atom count from the _atom_site data: H7 Cl1.857 Fe8 O23.58399 Si6 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 Cl1.855 Fe8 H8.48 O23.585 Si6 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff Cl 3.71 3.71 0.00 Fe 16.00 16.00 0.00 H 16.96 14.00 2.96 O 47.17 47.17 0.00 Si 12.00 12.00 0.00 PLAT004_ALERT_5_G Info: Polymeric Structure Found with Dimension . 1 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? 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 ................... 7 Perc. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 100 Perc. PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for O1 137.6 Deg. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 5
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 12 ALERT level C = Check. Ensure it is not caused by an omission or oversight 11 ALERT level G = General information/check it is not something unexpected 10 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 6 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

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