Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D H1WA ..H3 . 1.83 Ang.
x,y,z = 1_555 Check
PLAT420_ALERT_2_B D-H Bond Without Acceptor O1W --H1WA . Please Check
PLAT910_ALERT_3_B Missing # of FCF Reflection(s) Below Theta(Min). 11 Note
-1 2 0, -1 1 1, -3 2 1, 0 2 1, -2 3 1, 0 1 2,
-2 2 2, 0 0 3, 1 1 3, -1 2 3, -1 1 4,
Alert level C
PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ................... 0.27 Report
PLAT220_ALERT_2_C NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 3.1 Ratio
PLAT222_ALERT_3_C NonSolvent Resd 1 H Uiso(max)/Uiso(min) Range 4.2 Ratio
PLAT241_ALERT_2_C High 'MainMol' Ueq as Compared to Neighbors of C616 Check
PLAT242_ALERT_2_C Low 'MainMol' Ueq as Compared to Neighbors of C411 Check
PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd 2) 2.6 Note
PLAT260_ALERT_2_C Large Average Ueq of Residue Including N106 0.124 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including F1 0.102 Check PLAT260_ALERT_2_C Large Average Ueq of Residue Including O1W 0.107 Check
PLAT976_ALERT_2_C Check Calcd Resid. Dens. 1.02Ang From O2 . -0.76 eA-3 PLAT976_ALERT_2_C Check Calcd Resid. Dens. 0.95Ang From O3 . -0.58 eA-3 PLAT976_ALERT_2_C Check Calcd Resid. Dens. 0.84Ang From O1W . -0.50 eA-3 PLAT976_ALERT_2_C Check Calcd Resid. Dens. 1.06Ang From O3 . -0.44 eA-3
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:C162 H230 B2 F8 Fe7 N24 O26
Atom count from the _atom_site data: C147 H215 B2.0048 F8.0042 Fe7 N2
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 C162 H230 B2 F8 Fe7 N24 O26
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 486.00 441.00 45.00
H 690.00 645.00 45.00
B 6.00 6.00 0.00
F 24.00 24.00 0.00
Fe 21.00 21.00 0.00
N 72.00 63.00 9.00
O 78.00 78.00 0.00
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ... 11 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 5 Report
H2 H3 H612 H1WA H1WB
PLAT012_ALERT_1_G N.O.K. _shelx_res_checksum Found in CIF ...... Please Check
PLAT041_ALERT_1_G Calc. and Reported SumFormula Strings Differ Please Check
Calc: C147 H215 B2 F8 Fe7 N21 O26
Rep.: C162 H230 B2 F8 Fe7 N24 O26
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check
Calc: C132 H188 Fe7 N18 O20, 3(C5 H5 N), 2(B F4), 6(H2 O)
Rep.: C132 H188 Fe7 N18 O20, 2(B F4), 6(H2 O), 3(C5
H5 N), 3[C5H5N]
PLAT051_ALERT_1_G Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by . 0.84 %
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large 0.17 Report
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 56.92 Why ?
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 1 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records 2 Report
PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X) Fe1 --O3 . 8.0 s.u.
PLAT300_ALERT_4_G Atom Site Occupancy of N106 Constrained at 0.5 Check
PLAT300_ALERT_4_G Atom Site Occupancy of C107 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C108 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C109 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C110 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of C111 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H107 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H108 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H109 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H110 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H111 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of F1 Constrained at 0.3333 Check PLAT300_ALERT_4_G Atom Site Occupancy of F2 Constrained at 0.3333 Check PLAT300_ALERT_4_G Atom Site Occupancy of F3 Constrained at 0.3333 Check PLAT300_ALERT_4_G Atom Site Occupancy of F4 Constrained at 0.3333 Check PLAT300_ALERT_4_G Atom Site Occupancy of B1 Constrained at 0.3333 Check
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 23 ALERT level C = Check. Ensure it is not caused by an omission or oversight 51 ALERT level G = General information/check it is not something unexpected 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 29 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 28 ALERT type 4 Improvement, methodology, query or suggestion 5 ALERT type 5 Informative message, check
