Alert level A
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.91
Alert level B
RINTA01_ALERT_3_B The value of Rint is greater than 0.15
Rint given 0.185
PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.19
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 2.25 Sigma
PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.55 Ratio
PLAT391_ALERT_3_B Deviating Methyl C11 H-C-H Bond Angle ...... 123.00 Deg.
Alert level C
ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without
a literature citation. This should be contained in the
_exptl_absorpt_process_details field.
Absorption correction given as multi-scan
REFLT03_ALERT_3_C Reflection count < 95% complete
From the CIF: _diffrn_reflns_theta_max 27.37
From the CIF: _diffrn_reflns_theta_full 27.37
From the CIF: _reflns_number_total 5279
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 5779
Completeness (_total/calc) 91.35%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.91
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 41 Perc.
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.94 Ratio
PLAT230_ALERT_2_C Hirshfeld Test Diff for C35 - C36 .. 5.38 su
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6
PLAT353_ALERT_3_C Long N-H Bond (0.87A) N33 - H37N ... 1.03 Ang.
PLAT390_ALERT_3_C Deviating Methyl C31 X-C-H Bond Angle ...... 118.00 Deg.
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 27.37
From the CIF: _reflns_number_total 5279
From the CIF: _diffrn_reflns_limit_ max hkl 12. 19. 18.
From the CIF: _diffrn_reflns_limit_ min hkl -13. -17. -18.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 13. 19. 20.
Calculated minimum hkl -13. -19. -20.
1 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 12 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion
