Alert level A
PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.61 Ratio
Alert level B
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.26 Ratio
PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for C4
PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 15
PLAT353_ALERT_3_B Long N-H Bond (0.87A) N10 - H10N ... 1.11 Ang.
Alert level C
DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75
_refine_diff_density_max given = 1.509
Test value = 1.275
DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75
The relevant atom site should be identified.
RFACG01_ALERT_3_C The value of the R factor is > 0.10
R factor given 0.109
RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25
Weighted R factor given 0.281
SHFSU01_ALERT_2_C The absolute value of parameter shift to su ratio > 0.05
Absolute value of the parameter shift to su ratio given 0.084
Additional refinement cycles may be required.
PLAT080_ALERT_2_C Maximum Shift/Error ............................ 0.08
PLAT082_ALERT_2_C High R1 Value .................................. 0.11
PLAT084_ALERT_2_C High R2 Value .................................. 0.28
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.05
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 1.51 e/A**
PLAT214_ALERT_2_C Atom C18 (Anion/Solvent) ADP max/min Ratio 4.30 prola
PLAT220_ALERT_2_C Large Non-Solvent N Ueq(max)/Ueq(min) ... 2.52 Ratio
PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.72 Ratio
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C13
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P3
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P5
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N5
PLAT352_ALERT_3_C Short N-H Bond (0.87A) N4 - H4N ... 0.71 Ang.
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C13 - C14 ... 1.43 Ang.
PLAT411_ALERT_2_C Short Inter H...H Contact H4A .. H12A .. 2.11 Ang.
PLAT420_ALERT_2_C D-H Without Acceptor N5 - H5 ... ?
PLAT430_ALERT_2_C Short Inter D...A Contact O5 .. O5 .. 2.87 Ang.
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms .. ?
PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for C18
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:C17.5 H36.5 Cl0.5 N10 O8 P6
Atom count from the _atom_site data: C17.33 H36.66 Cl0.66 N10 O8 P6
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 C17.50 H36.50 Cl0.50 N10 O8 P6
TEST: Compare cell contents of formula and atom_site data
atom Z*formula cif sites diff
C 35.00 34.66 0.34
H 73.00 73.32 -0.32
Cl 1.00 1.32 -0.32
N 20.00 20.00 0.00
O 16.00 16.00 0.00
P 12.00 12.00 0.00
PLAT302_ALERT_4_G Anion/Solvent Disorder ......................... 33.00 Perc.
PLAT793_ALERT_4_G Check the Absolute Configuration of P2 ..... R
PLAT793_ALERT_4_G Check the Absolute Configuration of P3 ..... S
PLAT793_ALERT_4_G Check the Absolute Configuration of P5 ..... R
PLAT793_ALERT_4_G Check the Absolute Configuration of P6 ..... S
1 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 27 ALERT level C = Check and explain 8 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 21 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 7 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
