Alert level A
PLAT031_ALERT_4_A Refined Extinction Parameter within Range ...... 0.00 Sigma
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level C
ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without
a literature citation. This should be contained in the
_exptl_absorpt_process_details field.
Absorption correction given as multi-scans
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 0.093
Additional refinement cycles may be required.
PLAT080_ALERT_2_C Maximum Shift/Error ............................ 0.09
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
Alert level G
ABSTY01_ALERT_1_G Extra text has been found in the _exptl_absorpt_correction_type
field, which should be only a single keyword. A literature
citation should be included in the _exptl_absorpt_process_details
field.
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 4
From the CIF: _chemical_formula_sum C16 H32 Cl2 N3 Na0 O10 P3
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 64.00 64.00 0.00
H 128.00 128.00 0.00
Cl 8.00 8.00 0.00
N 12.00 12.00 0.00
Na 4.00 0.00 4.00
O 40.00 40.00 0.00
P 12.00 12.00 0.00
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 7 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 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
