Alert level A
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.25 Deg.
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
Alert level B
THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575
Calculated sin(theta_max)/wavelength = 0.5554
PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . !
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 1.78 Sigma
Alert level C
STRVA01_ALERT_2_C Chirality of atom sites is inverted?
From the CIF: _refine_ls_abs_structure_Flack 1.900
From the CIF: _refine_ls_abs_structure_Flack_su 1.700
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 1.70
PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 1.90
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
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 23.25
From the CIF: _reflns_number_total 1860
Count of symmetry unique reflns 1189
Completeness (_total/calc) 156.43%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 671
Fraction of Friedel pairs measured 0.564
Are heavy atom types Z>Si present no
2 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 5 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 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 4 ALERT type 4 Improvement, methodology, query or suggestion
