Alert level A
PLAT113_ALERT_2_A ADDSYM Suggests Possible Pseudo/New Space-group. R-3m
PLAT331_ALERT_2_A Small Average Phenyl C-C Dist. C1 -C2_f 1.33 Ang.
Alert level B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem... m
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem... m
PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem... m
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for Fe1
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 3
From the CIF: _chemical_formula_weight 566.73
TEST: Calculate formula weight from _atom_site_*
atom mass num sum
C 12.01 12.00 144.13
H 1.01 12.00 12.10
Fe 55.85 1.00 55.85
I 126.90 3.00 380.71
Calculated formula weight 592.79
RINTA01_ALERT_3_C The value of Rint is greater than 0.12
Rint given 0.170
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C1
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C2
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 19
PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ?
PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 566.73
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT731_ALERT_1_C Bond Calc 1.332(19), Rep 1.332(7) ...... 2.71 su-Ra
C1 -C2 1.555 2.545
PLAT731_ALERT_1_C Bond Calc 1.335(19), Rep 1.334(7) ...... 2.71 su-Ra
C1 -C2 1.555 1.555
PLAT731_ALERT_1_C Bond Calc 1.332(18), Rep 1.332(7) ...... 2.57 su-Ra
C2 -C1 1.555 3.655
PLAT732_ALERT_1_C Angle Calc 36.4(5), Rep 36.4(2) ...... 2.50 su-Ra
C1 -FE1 -C2 1.555 1.555 1.555
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C12 H12 Fe
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:C10 H10 Fe1 I3
Atom count from the _atom_site data: C12 H12 Fe1 I3
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 3
From the CIF: _chemical_formula_sum C10 H10 Fe I3
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 30.00 36.00 -6.00
H 30.00 36.00 -6.00
Fe 3.00 3.00 0.00
I 9.00 9.00 0.00
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.. 0.10
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 2
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 3
2 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 9 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
