Alert level B
RINTA01_ALERT_3_B The value of Rint is greater than 0.18
Rint given 0.222
PLAT020_ALERT_3_B The value of Rint is greater than 0.12 ......... 0.22
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.96
PLAT417_ALERT_2_B Short Inter D-H..H-D H1W .. H2 .. 1.94 Ang.
PLAT223_ALERT_4_B Large Solvent/Anion H Ueq(max)/Ueq(min) ... 5.00 Ratio
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 840.53
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
C 12.01 44.00 528.48
H 1.01 44.00 44.35
N 14.01 6.00 84.04
O 16.00 6.00 95.99
Fe 55.85 2.00 111.69
Calculated formula weight 864.57
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 41 Perc.
PLAT245_ALERT_2_C U(iso) H1W Smaller than U(eq) O1W by ... 0.01 AngSq
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 12
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 840.53
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT234_ALERT_4_C Large Hirshfeld Difference N2 -- C11 .. 0.15 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C6 -- C18 .. 0.18 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C9 -- C10 .. 0.15 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C14 -- C15 .. 0.19 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C21 -- C22_a .. 0.17 Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C22 -- C21_a .. 0.17 Ang.
Alert level G
FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the
_chemical_formula_sum and _chemical_formula_moiety. This is
usually due to the moiety formula being in the wrong format.
Atom count from _chemical_formula_sum: C42 H44 Fe2 N6 O6
Atom count from _chemical_formula_moiety:C44 H44 Fe2 N6 O6
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:C42 H44 Fe2 N6 O6
Atom count from the _atom_site data: C44 H44 Fe2 N6 O6
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 C42 H44 Fe2 N6 O6
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 84.00 88.00 -4.00
H 88.00 88.00 0.00
Fe 4.00 4.00 0.00
N 12.00 12.00 0.00
O 12.00 12.00 0.00
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3
PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c .... P21/n
0 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 13 ALERT level C = Check and explain 6 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 ALERT type 3 Indicator that the structure quality may be low 8 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
