Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W
Alert level B
RFACG01_ALERT_3_B The value of the R factor is > 0.15
R factor given 0.174
RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35
Weighted R factor given 0.353
PLAT082_ALERT_2_B High R1 Value .................................. 0.17
PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 18
Alert level C
PLAT084_ALERT_2_C High R2 Value .................................. 0.35
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.45
PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.12 Ratio
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.15
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT234_ALERT_4_C Large Hirshfeld Difference N25 -- C25 .. 0.20 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C3 -- C4 .. 0.16 Ang.
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:C15 H19 Cl1 N4 O7 Si1
Atom count from the _atom_site data: C15 H17 Cl1 N4 O7 Si1
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 8
From the CIF: _chemical_formula_sum C15 H19 Cl N4 O7 Si
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 120.00 120.00 0.00
H 152.00 136.00 16.00
Cl 8.00 8.00 0.00
N 32.00 32.00 0.00
O 56.00 56.00 0.00
Si 8.00 8.00 0.00
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT unusually Large. 71.96
PLAT066_ALERT_1_G Predicted and Reported Transmissions Identical . ?
1 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
