Alert level B
PLAT350_ALERT_3_B Short C-H Bond (0.96A) C21 - H21B ... 0.71 Ang.
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-scan
WEIGH01_ALERT_1_C Extra text has been found in the
_refine_ls_weighting_scheme field. This should be in the
_refine_ls_weighting_details field.
Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.0619P)^2^+0.6347
Weighting scheme identified as calc
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.38 Ratio
PLAT320_ALERT_2_C Check Hybridisation of C21 in Main Residue . ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
C12 H10 N4 O3 S
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:C12 H12 N4 O3 S1
Atom count from the _atom_site data: C12 H11 N4 O3 S1
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 4
From the CIF: _chemical_formula_sum C12 H12 N4 O3 S
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 48.00 48.00 0.00
H 48.00 44.00 4.00
N 16.00 16.00 0.00
O 12.00 12.00 0.00
S 4.00 4.00 0.00
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 9 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 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion
