Alert level A
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
Alert level B
DIFMN02_ALERT_2_B The minimum difference density is < -0.1*ZMAX*1.00
_refine_diff_density_min given = -0.624
Test value = -0.600
DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00
_refine_diff_density_max given = 0.629
Test value = 0.600
PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . !
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............ 0.63 e/A**3
PLAT098_ALERT_2_B Minimum (Negative) Residual Density ............ -0.62 e/A**3
Alert level C
DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75
The relevant atom site should be identified.
DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75
The relevant atom site should be identified.
STRVA01_ALERT_2_C Chirality of atom sites is inverted?
From the CIF: _refine_ls_abs_structure_Flack 2.000
From the CIF: _refine_ls_abs_structure_Flack_su 5.000
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 5.00
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 2.00
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 24
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 27.49
From the CIF: _reflns_number_total 9278
Count of symmetry unique reflns 5659
Completeness (_total/calc) 163.95%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 3619
Fraction of Friedel pairs measured 0.640
Are heavy atom types Z>Si present no
1 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion
