Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O4
Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95
Alert level C
CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as
calculated from the _atom_site* data lies outside
the range 0.99 <> 1.01
From the CIF: _cell_formula_units_Z 3
From the CIF: _chemical_formula_weight 477.72
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
Fe 55.85 3.00 167.54
H 1.01 0.00 0.00
O 16.00 15.00 239.98
S 32.07 2.00 64.13
Calculated formula weight 471.66
REFLT03_ALERT_3_C Reflection count < 95% complete
From the CIF: _diffrn_reflns_theta_max 27.48
From the CIF: _diffrn_reflns_theta_full 27.48
From the CIF: _reflns_number_total 261
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 275
Completeness (_total/calc) 94.91%
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 477.72
PLAT741_ALERT_1_C Bond Calc 1.9883(8), Rep 1.98830 ...... Missing su
O1 -FE1 1.555 4.765
PLAT741_ALERT_1_C Bond Calc 1.9883(8), Rep 1.98830 ...... Missing su
O1 -FE1 1.555 1.555
PLAT741_ALERT_1_C Bond Calc 1.4844(6), Rep 1.48440 ...... Missing su
O2 -S1 1.555 1.555
PLAT741_ALERT_1_C Bond Calc 2.0417(8), Rep 2.04170 ...... Missing su
O2 -FE1 1.555 1.555
PLAT741_ALERT_1_C Bond Calc 1.4667(6), Rep 1.46670 ...... Missing su
O3 -S1 1.555 1.555
PLAT741_ALERT_1_C Bond Calc 1.4844(6), Rep 1.48440 ...... Missing su
S1 -O2 1.555 2.655
PLAT741_ALERT_1_C Bond Calc 1.4844(6), Rep 1.48440 ...... Missing su
S1 -O2 1.555 4.665
PLAT741_ALERT_1_C Bond Calc 1.9883(8), Rep 1.98830 ...... Missing su
FE1 -O1 1.555 26.565
PLAT741_ALERT_1_C Bond Calc 1.9883(8), Rep 1.98830 ...... Missing su
FE1 -O1 1.555 25.655
PLAT741_ALERT_1_C Bond Calc 1.9883(8), Rep 1.98830 ...... Missing su
FE1 -O1 1.555 2.645
PLAT741_ALERT_1_C Bond Calc 2.0417(8), Rep 2.04170 ...... Missing su
FE1 -O2 1.555 25.655
Alert level G
FORMU01_ALERT_1_G 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: H6 Fe3 O15 S2
Atom count from _chemical_formula_moiety:H6 Fe3 O12 S2
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:H6 Fe3 O15 S2
Atom count from the _atom_site data: Fe3 O15 S2
ABSMU_01 Radiation type not identified. Calculation of
_exptl_absorpt_correction_mu not performed.
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 3
From the CIF: _chemical_formula_sum Fe3 H6 O15 S2
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
Fe 9.00 9.00 0.00
H 18.00 0.00 18.00
O 45.00 45.00 0.00
S 6.00 6.00 0.00
PLAT092_ALERT_4_G Check: Wavelength given is not Cu,Mo or Ag Ka .. 0.69 Ang.
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 17 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 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
