Alert level B
PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . !
Alert level C
STRVA01_ALERT_2_C Chirality of atom sites is inverted?
From the CIF: _refine_ls_abs_structure_Flack 1.400
From the CIF: _refine_ls_abs_structure_Flack_su 0.900
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.28
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 0.90
PLAT033_ALERT_4_C Flack Parameter Value Deviates from Zero ....... 1.40
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C8 H8 N2 O3
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2
C8 H8 N2 O3
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3
C8 H8 N2 O3
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 27.50
From the CIF: _reflns_number_total 7352
Count of symmetry unique reflns 3933
Completeness (_total/calc) 186.93%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 3419
Fraction of Friedel pairs measured 0.869
Are heavy atom types Z>Si present no
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 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 0 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
