Alert level B
PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.01618 Ang.
PLAT420_ALERT_2_B D-H Bond Without Acceptor O16 --H16A . Please Check
PLAT420_ALERT_2_B D-H Bond Without Acceptor O16 --H16B . Please Check
Alert level C
RINTA01_ALERT_3_C The value of Rint is greater than 0.12
Rint given 0.145
THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590
Calculated sin(theta_max)/wavelength = 0.5814
PLAT020_ALERT_3_C The Reported Value of Rint is Greater Than 0.12 0.145 Report
PLAT023_ALERT_3_C Resolution (too) Low [sin(theta)/Lambda < 0.6].. 0.58 Ang-1
PLAT082_ALERT_2_C High R1 Value .................................. 0.15 Report
PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ................... 0.35 Report
PLAT220_ALERT_2_C NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 3.6 Ratio
PLAT220_ALERT_2_C NonSolvent Resd 1 O Ueq(max)/Ueq(min) Range 4.6 Ratio
PLAT241_ALERT_2_C High MainResAtom Ueq as Compared to Neighbours O15 Check
PLAT241_ALERT_2_C High MainResAtom Ueq as Compared to Neighbours C33 Check
PLAT242_ALERT_2_C Low MainResAtom Ueq as Compared to Neighbours Cu2 Check
And 2 other PLAT242 Alerts
More ...
PLAT260_ALERT_2_C Large Average Ueq of Residue Including Cu1 0.115 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including N4 0.203 Check
PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C1 - C2 . 1.55 Ang.
And 3 other PLAT369 Alerts
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PLAT372_ALERT_2_C Short C(sp)-C(sp) Bond C8 - C16 . 1.14 Ang.
PLAT420_ALERT_2_C D-H Bond Without Acceptor N4 --H4A . Please Check
PLAT420_ALERT_2_C D-H Bond Without Acceptor N4 --H4B . Please Check
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -41.001 Report
And 2 other PLAT905 Alerts
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PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.581 9 Report
-3 4 2, 0 7 2, -1 9 2, -1 2 3, -1 1 4, -2 2 8,
-4 5 9, -7 7 10, -3 4 17,
PLAT918_ALERT_3_C Reflection(s) with I(obs) much Smaller I(calc) . 8 Check
-3 7 2, -2 8 2, -4 9 2, -2 6 4, -3 7 8, 0 2 10,
-6 9 12, -2 3 13,
PLAT973_ALERT_2_C Check Calcd Positive Resid. Density on Cu1 1.27 eA-3
PLAT973_ALERT_2_C Check Calcd Positive Resid. Density on Cu2 1.25 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens. 0.72Ang From O1 . 0.68 eA-3
PLAT977_ALERT_2_C Check Negative Difference Density on H39C . -0.44 eA-3
PLAT977_ALERT_2_C Check Negative Difference Density on H51 . -0.40 eA-3
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 54 Note
PLAT003_ALERT_2_G Number of Uiso or U(i,j) Restrained non-H-Atoms 78 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 4 Report
H16A H16B H4A H4B
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 2500.00 Why ?
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 1 Report
PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records 2 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records 5 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records 4 Report
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records 1 Report
PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records 2 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records 1 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used 0.0020 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used 0.0020 Report
PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used 0.0050 Report
PLAT191_ALERT_3_G A Non-default SADI Restraint Value has been used 0.0050 Report
PLAT192_ALERT_3_G A Non-default DELU Restraint Value for First Par 0.0005 Report
PLAT299_ALERT_4_G Atom Site Occupancy Constrained at ............. 0.5 Check
N4 C43 C44 C45 C46 C47 C48 C49
C50 C51 C52 C53 C54 C55 C56 C57
C58 H4A H4B H44 H48 H51 H52 H53
H55 H56 H57 H58
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2) 100% Note
PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C4 - C8 . 1.51 Ang.
PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C12 - C16 . 1.41 Ang.
PLAT411_ALERT_2_G Short Inter H...H Contact H21 ..H52 . 1.99 Ang.
x,y,z = 1_555 Check
PLAT413_ALERT_2_G Short Inter XH3 .. XHn H38C ..H53 . 2.12 Ang.
-y,x-y,z = 2_555 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C21 ..C52 . 2.97 Ang.
x,y,z = 1_555 Check
PLAT606_ALERT_4_G Solvent Accessible VOID(S) in Crystal Structure ! Info
PLAT760_ALERT_1_G CIF Contains no Torsion Angles ................. ? Info
PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group # 28 Check
PLAT790_ALERT_4_G Centre of Gravity not Within Unit-Cell: Resd. # 2 Note
C16 H11 N
PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers 1 Check
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 738 Note
PLAT869_ALERT_4_G ALERTS Related to the Use of SQUEEZE Suppressed ! Info
PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]= 1.28 Note
0 1 2,
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 1 Note
-1 1 4,
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 9 Note
-2 2 8, 0 7 2, -3 4 17, -4 5 9, -1 2 3, -3 4 2,
-1 1 4, -7 7 10, -1 9 2,
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ........... 9.731 Note
Predicted wR2: Based on SigI**2 3.58 or SHELX Weight 27.15 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 1 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 3 ALERT level B = A potentially serious problem, consider carefully 32 ALERT level C = Check. Ensure it is not caused by an omission or oversight 35 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 34 ALERT type 2 Indicator that the structure model may be wrong or deficient 19 ALERT type 3 Indicator that the structure quality may be low 14 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check
