Alert level A
ABSTM02_ALERT_3_A Test not performed as the _exptl_absorpt_correction_type
has not been identified. See test ABSTY_01.
ABSTY01_ALERT_1_A The absorption correction should be one of the following
* none
* analytical
* integration
* numerical
* gaussian
* empirical
* psi-scan
* multi-scan
* refdelf
* sphere
* cylinder
REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?)
From the CIF: _diffrn_reflns_theta_max 25.02
From the CIF: _diffrn_reflns_theta_full 25.02
From the CIF: _reflns_number_total 8690
TEST2: Reflns within _diffrn_reflns_theta_max
Count of symmetry unique reflns 11145
Completeness (_total/calc) 77.97%
RINTA01_ALERT_3_A The value of Rint is greater than 0.20
Rint given 0.292
PLAT020_ALERT_3_A The value of Rint is greater than 0.10 ......... 0.29
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.78
PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low .... 19 Perc.
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.78
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.52 Ratio
PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.76 Ratio
PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C37
Alert level B
RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35
Weighted R factor given 0.404
PLAT084_ALERT_2_B High R2 Value .................................. 0.40
PLAT212_ALERT_2_B ADP of Atom F1 is NPD ..................... ?
PLAT230_ALERT_2_B Hirshfeld Test Diff for C37 - C38 .. 8.66 su
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 28
Alert level C
DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75
_refine_diff_density_max given = 0.720
Test value = 0.675
DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75
The relevant atom site should be identified.
RFACG01_ALERT_3_C The value of the R factor is > 0.10
R factor given 0.147
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT082_ALERT_2_C High R1 Value .................................. 0.15
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.20
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 0.72 e/A**3
PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C7 - C8 ... 1.54 Ang.
PLAT432_ALERT_2_C Short Inter X...Y Contact O8 .. C38 .. 3.01 Ang.
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3 .. F1 .. 2.58 Ang.
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 44.00 A**3
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
From the CIF: _diffrn_reflns_theta_max 25.02
From the CIF: _reflns_number_total 8690
From the CIF: _diffrn_reflns_limit_ max hkl 15. 18. 18.
From the CIF: _diffrn_reflns_limit_ min hkl -15. -18. -17.
TEST1: Expected hkl limits for theta max
Calculated maximum hkl 15. 18. 20.
Calculated minimum hkl -15. -18. -20.
12 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 11 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 12 ALERT type 2 Indicator that the structure model may be wrong or deficient 11 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion
