Alert level B
ABSTM02_ALERT_3_B The ratio of expected to reported Tmax/Tmin(RR) is > 1.50
Tmin and Tmax reported: 0.128 0.325
Tmin and Tmax expected: 0.053 0.235
RR = 1.758
Please check that your absorption correction is appropriate.
PLAT060_ALERT_3_B Ratio Tmax/Tmin (Exp-to-Rep) (too) Large ....... 1.82
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.75 Ratio
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.10 Ratio
Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.72
PLAT213_ALERT_2_C Atom C10 has ADP max/min Ratio ............. 4.00 prola
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for I1
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 11
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:C18 H13 Br2 I1 N6
Atom count from the _atom_site data: C18 H12.99 Br2 I1 N6
ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be
replaced by the scaled T values. Since the ratio of scaled T's
is identical to the ratio of reported T values, the scaling
does not imply a change to the absorption corrections used in
the study.
Ratio of Tmax expected/reported 0.722
Tmax scaled 0.235 Tmin scaled 0.093
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
correct. If it is not, please give the correct count in the
_publ_section_exptl_refinement section of the submitted CIF.
From the CIF: _diffrn_reflns_theta_max 27.49
From the CIF: _reflns_number_total 4405
Count of symmetry unique reflns 2519
Completeness (_total/calc) 174.87%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 1886
Fraction of Friedel pairs measured 0.749
Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
