Alert level B
PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.01417 Ang.
Alert level C
DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75
_refine_diff_density_min given = -1.659
Test value = -1.275
DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75
The relevant atom site should be identified.
DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75
The relevant atom site should be identified.
THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590
Calculated sin(theta_max)/wavelength = 0.5814
PLAT023_ALERT_3_C Resolution (too) Low [sin(theta)/Lambda < 0.6].. 0.58 Ang-1
PLAT082_ALERT_2_C High R1 Value .................................. 0.11 Report
PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ................... 0.35 Report
PLAT097_ALERT_2_C Large Reported Max. (Positive) Residual Density 1.28 eA-3
PLAT098_ALERT_2_C Large Reported Min. (Negative) Residual Density -1.66 eA-3
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -0.196 Report
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.581 8 Report
2 0 0, 0 2 0, 2 4 0, 0 6 0, -2 0 1, -4 2 1,
-4 4 1, -2 4 1,
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 12 Note
PLAT003_ALERT_2_G Number of Uiso or U(i,j) Restrained non-H-Atoms 4 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 9 Report
H1A H1B H1C H2A H2B H2C H3A H3B
H3C
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large 0.16 Report
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 35.76 Why ?
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for CL1 4.00 Check
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 3 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records 2 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records 2 Report
PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par 0.0010 Report
PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par 0.0010 Report
PLAT299_ALERT_4_G Atom Site Occupancy Constrained at ............. 0.5 Check
H1A H1B H1C H1D H1E H2D H2E H3B
H3C H3D H3E H7A H7B H8A H8B H9A
H9B Cl1
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2) 100% Note
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 2) 0.50 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 4) 0.50 Check
PLAT367_ALERT_2_G Long? C(sp?)-C(sp?) Bond C1 - C2 . 1.53 Ang.
PLAT367_ALERT_2_G Long? C(sp?)-C(sp?) Bond C7 - C8 . 1.53 Ang.
PLAT606_ALERT_4_G Solvent Accessible VOID(S) in Crystal Structure ! Info
PLAT760_ALERT_1_G CIF Contains no Torsion Angles ................. ? Info
PLAT793_ALERT_4_G Model has Chirality at Si2 (Centro SpGr) S Verify
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 39 Note
PLAT869_ALERT_4_G ALERTS Related to the Use of SQUEEZE Suppressed ! Info
PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! Info
PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]= 1.97 Note
1 1 0, 0 0 1,
PLAT931_ALERT_5_G CIFcalcFCF Twin Law ( 0 0 1) Est.d BASF 0.36 Check
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 68 Note
0 0 -1, 0 0 1, 0 -2 0, 0 2 0, 2 0 0, -1 -1 0,
1 1 0, 2 0 -1, -2 4 1, -2 -4 0, 0 -6 0, 0 6 0,
2 -4 -1, 2 4 0, -4 4 3, -4 -4 1, -4 4 1, 4 4 -3,
4 -2 -1, 4 2 -1, 3 3 0, 2 4 -1, 2 -4 0, 4 -4 -3,
-4 -4 -1, 4 -4 1, 4 4 1, -4 2 1, -4 -2 1, -2 -4 1,
-2 4 0, 4 4 -1, 4 -4 -1, -3 -3 0, 0 0 -1, 0 0 1,
0 -2 0, 0 2 0, 2 0 0, -1 -1 0, 1 1 0, 2 0 -1,
-2 4 1, -2 -4 0, 0 -6 0, 0 6 0, 2 -4 -1, 2 4 0,
-4 4 3, -4 -4 1,
( 18 More NOT listed: see .ckf listing file)
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ........... 1.650 Note
Predicted wR2: Based on SigI**2 21.38 or SHELX Weight 33.97 Note
PLAT992_ALERT_5_G Repd & Actual _reflns_number_gt Values Differ by -19 Check
PLAT994_ALERT_1_G SHELXL .ins with Im-/Explicit MERG 0 Instruction ! Note
0 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 11 ALERT level C = Check. Ensure it is not caused by an omission or oversight 29 ALERT level G = General information/check it is not something unexpected 4 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 10 ALERT type 3 Indicator that the structure quality may be low 12 ALERT type 4 Improvement, methodology, query or suggestion 4 ALERT type 5 Informative message, check
