Alert level B
DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00
_refine_diff_density_max given = 2.752
Test value = 1.700
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............ 2.75 e/A**
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 2
From the CIF: _chemical_formula_weight 236.73
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
C 12.01 9.00 108.10
H 1.01 13.00 13.10
N 14.01 1.00 14.01
O 16.00 1.00 16.00
Si 28.09 1.00 28.09
Cl 35.45 1.00 35.45
F 19.00 1.00 19.00
Calculated formula weight 233.75
DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75
The relevant atom site should be identified.
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.90
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 236.73
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
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:C8 H12 Cl1 F1 N1 O2 Si1
Atom count from the _atom_site data: C9 H13 Cl1 F1 N1 O1 Si1
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 C8 H12 Cl F N O2 Si
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 16.00 18.00 -2.00
H 24.00 26.00 -2.00
Cl 2.00 2.00 0.00
F 2.00 2.00 0.00
N 2.00 2.00 0.00
O 4.00 2.00 2.00
Si 2.00 2.00 0.00
0 ALERT level A = In general: serious problem 2 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 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
