Alert level A
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O51
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O52
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O53
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O54
PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O55
Alert level B
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 94 PerFi
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem... a
PLAT430_ALERT_2_B Short Inter D...A Contact O13 .. O55 .. 2.81 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O21 .. O52 .. 2.78 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O33 .. O52 .. 2.82 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O51 .. O55 .. 2.78 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O52 .. O53 .. 2.70 Ang.
PLAT430_ALERT_2_B Short Inter D...A Contact O53 .. O54 .. 2.73 Ang.
Alert level C
STRVA01_ALERT_4_C Flack test results are ambiguous.
From the CIF: _refine_ls_abs_structure_Flack 0.480
From the CIF: _refine_ls_abs_structure_Flack_su 0.020
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 9
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl21
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Cl31
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:C44 H46 Cl4 Co2 N16 O21
Atom count from the _atom_site data: C44 H36 Cl4 Co2 N16 O21
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 C44 H46 Cl4 Co2 N16 O21
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 176.00 176.00 0.00
H 184.00 144.00 40.00
Cl 16.00 16.00 0.00
Co 8.00 8.00 0.00
N 64.00 64.00 0.00
O 84.00 84.00 0.00
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 27.48
From the CIF: _reflns_number_total 12146
Count of symmetry unique reflns 6371
Completeness (_total/calc) 190.65%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 5775
Fraction of Friedel pairs measured 0.906
Are heavy atom types Z>Si present yes
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 11.90
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 71
PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 0.48
5 ALERT level A = In general: serious problem 8 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 15 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 5 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
