Alert level C
SHFSU01_ALERT_2_C The absolute value of parameter shift to su ratio > 0.05
Absolute value of the parameter shift to su ratio given 0.052
Additional refinement cycles may be required.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.99
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 30 Ang.
PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg.
PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 = 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:C26 H20 Cl2 N6 O1 Pt1 S1
Atom count from the _atom_site data: C26 H22 Cl2 N6 O1 Pt1 S1
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
symmetry error - see SYMMG tests
From the CIF: _cell_formula_units_Z 2
From the CIF: _chemical_formula_sum C26 H20 Cl2 N6 O Pt S
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 52.00 52.00 0.00
H 40.00 44.00 -4.00
Cl 4.00 4.00 0.00
N 12.00 12.00 0.00
O 2.00 2.00 0.00
Pt 2.00 2.00 0.00
S 2.00 2.00 0.00
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 6 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 0 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
