Alert level A
SHFSU01_ALERT_2_A The absolute value of parameter shift to su ratio > 0.20
Absolute value of the parameter shift to su ratio given 0.480
Additional refinement cycles may be required.
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.26 Deg.
PLAT080_ALERT_2_A Maximum Shift/Error ............................ 0.48
PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.75 Ratio
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.03 Ratio
Alert level B
THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575
Calculated sin(theta_max)/wavelength = 0.5556
PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . !
PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 87 PerFit
PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.24 Ratio
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.84 Ratio
PLAT230_ALERT_2_B Hirshfeld Test Diff for C10 - C11 .. 15.83 su
PLAT360_ALERT_2_B Short C(sp3)-C(sp3) Bond C11 - C12 ... 1.33 Ang.
Alert level C
DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75
_refine_diff_density_max given = 0.667
Test value = 0.600
DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75
The relevant atom site should be identified.
STRVA01_ALERT_4_C Flack test results are meaningless.
From the CIF: _refine_ls_abs_structure_Flack -0.200
From the CIF: _refine_ls_abs_structure_Flack_su 1.700
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 1.70
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 0.67 e/A**3
PLAT230_ALERT_2_C Hirshfeld Test Diff for C36 - C37 .. 6.47 su
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C11
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10
PLAT318_ALERT_2_C Check Hybridisation of N1 in Main Residue . ?
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6
PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1 ... ?
PLAT420_ALERT_2_C D-H Without Acceptor N4 - H4 ... ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C26 H31 N3 O2
Alert level G
REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to
determine absolute structure in a light-atom
study EXCEPT under VERY special conditions.
It is preferred that Friedel data is merged in such cases.
From the CIF: _diffrn_reflns_theta_max 23.26
From the CIF: _reflns_number_total 6361
Count of symmetry unique reflns 3297
Completeness (_total/calc) 192.93%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 3064
Fraction of Friedel pairs measured 0.929
Are heavy atom types Z>Si present no
5 ALERT level A = In general: serious problem 7 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 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 5 ALERT type 3 Indicator that the structure quality may be low 5 ALERT type 4 Improvement, methodology, query or suggestion
