Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.92
Alert level B
DIFMN02_ALERT_2_B The minimum difference density is < -0.1*ZMAX*1.00
_refine_diff_density_min given = -5.255
Test value = -5.000
PLAT098_ALERT_2_B Large Reported Min. (Negative) Residual Density -5.26 eA-3
PLAT213_ALERT_2_B Atom C1 has ADP max/min Ratio ..... 4.10 prola
PLAT213_ALERT_2_B Atom C22 has ADP max/min Ratio ..... 4.90 prola
Alert level C
DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75
The relevant atom site should be identified.
DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75
_refine_diff_density_max given = 4.294
Test value = 3.750
DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75
The relevant atom site should be identified.
REFLT03_ALERT_3_C Reflection count < 95% complete
From the CIF: _diffrn_reflns_theta_max 27.64
From the CIF: _diffrn_reflns_theta_full 27.64
From the CIF: _reflns_number_total 7617
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 8315
Completeness (_total/calc) 91.61%
RFACG01_ALERT_3_C The value of the R factor is > 0.10
R factor given 0.128
RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25
Weighted R factor given 0.331
PLAT082_ALERT_2_C High R1 Value .................................. 0.13
PLAT084_ALERT_2_C High R2 Value .................................. 0.33
PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 4.29 eA-3
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.07 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.29 Ratio
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Sn1
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 19
PLAT234_ALERT_4_C Large Hirshfeld Difference Sn1 -- C1 .. 0.20 Ang.
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 88.97
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 6
1 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check
