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Structure factors have been supplied for datablock(s) KL_05_046_THF
THIS REPORT IS FOR GUIDANCE ONLY. IF USED AS PART OF A REVIEW PROCEDURE FOR PUBLICATION, IT SHOULD NOT REPLACE THE EXPERTISE OF AN EXPERIENCED CRYSTALLOGRAPHIC REFEREE.
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Structure factor report
Datablock: KL_05_046_THF
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Bond precision:
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C-C = 0.0529 A
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Wavelength=0.71073
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Cell:
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a=31.527(4)
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b=31.527(4)
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c=77.177(6)
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alpha=90
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beta=90
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gamma=120
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Temperature:
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100 K
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Calculated
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Reported
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Volume
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66433(18)
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66433(17)
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Space group
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R -3 c
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R -3 c :H
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Hall group
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-R 3 2"c
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-R 3 2"c
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Moiety formula
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2(C240 H150 Cu12 N18 O96), 3(C40 H28 N2) [+ solvent]
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2(C240 H150 Cu12 N18 O96), 3(C40 H28 N2)
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Sum formula
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C600 H384 Cu24 N42 O192 [+ solvent]
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C600 H384 Cu24 N42 O192
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Mr
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12778.68
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12778.43
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Dx,g cm-3
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0.958
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0.958
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Z
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3
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3
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Mu (mm-1)
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0.626
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0.626
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F000
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19530.0
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19530.0
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F000'
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19562.57
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h,k,lmax
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24,24,59
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24,24,59
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Nref
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3525
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3516
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Tmin,Tmax
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0.883,0.927
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0.440,0.745
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Tmin'
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0.883
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Correction method= # Reported T Limits: Tmin=0.440 Tmax=0.745 AbsCorr = MULTI-SCAN
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Data completeness= 0.997
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Theta(max)= 15.863
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R(reflections)= 0.1564( 1282)
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wR2(reflections)= 0.3703( 3516)
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The following ALERTS were generated. Each ALERT has the format
test-name_ALERT_alert-type_alert-level.
Click on the hyperlinks for more details of the test.
Alert level A
THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550
Calculated sin(theta_max)/wavelength = 0.3846
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Author Response: Due to disorder (hot crystal syndrome) and high mosaicity no data was observed bejond a resolution of 1.2 Angstrom.
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PLAT023_ALERT_3_A Resolution (too) Low [sin(theta)/Lambda < 0.6].. 0.38 Ang-1
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Author Response: see above
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PLAT088_ALERT_3_A Poor Data / Parameter Ratio .................... 3.55 Note
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Author Response: due to disorder, as weel as what is said above, amount of data was limited.
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Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections (too) Low .. 36% Check
PLAT082_ALERT_2_B High R1 Value .................................. 0.16 Report
PLAT084_ALERT_3_B High wR2 Value (i.e. > 0.25) ................... 0.37 Report
PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.05286 Ang.
PLAT420_ALERT_2_B D-H Bond Without Acceptor O15 --H15A . Please Check
PLAT420_ALERT_2_B D-H Bond Without Acceptor O15 --H15B . Please Check
Alert level C
RINTA01_ALERT_3_C The value of Rint is greater than 0.12
Rint given 0.173
PLAT020_ALERT_3_C The Reported Value of Rint is Greater Than 0.12 0.173 Report
PLAT220_ALERT_2_C NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 3.6 Ratio
PLAT241_ALERT_2_C High MainResAtom Ueq as Compared to Neighbours O1 Check
PLAT242_ALERT_2_C Low MainResAtom Ueq as Compared to Neighbours Cu1 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including Cu1 0.143 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including N4 0.150 Check
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ........... O9B Check
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C37 - C38 . 1.39 Ang.
PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C38 - C39 . 1.41 Ang.
PLAT790_ALERT_4_C Centre of Gravity not Within Unit-Cell: Resd. # 1 Note
C240 H150 Cu12 N18 O96
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -33.618 Report
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.385 7 Report
0 7 2, -1 2 3, -1 4 4, -3 4 5, -1 5 6, -2 3 7,
-3 7 8,
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 106 Note
PLAT003_ALERT_2_G Number of Uiso or U(i,j) Restrained non-H-Atoms 122 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 4 Report
H15A H15B H4 H5A
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 5000.00 Why ?
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C25 3.40 Check
And 22 other PLAT160 Alerts
More ...PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C26 3.06 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C28 3.06 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C29 3.06 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C31 3.06 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C32 4.09 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C36 4.09 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for N1 8.16 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for O9 7.34 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for O10 6.12 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C125 4.09 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C126 3.40 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C130 3.27 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C131 4.09 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C132 3.40 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C136 3.40 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for N1B 5.00 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for O9B 5.00 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for O10B 5.00 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C60 3.06 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C61 3.06 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C62 3.06 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C52 3.27 Check
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 3 Report
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 10 Report
PLAT174_ALERT_4_G The CIF-Embedded .res File Contains FLAT Records 9 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records 13 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records 2 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 2 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used 0.0200 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used 0.0100 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 0.0100 Report
PLAT299_ALERT_4_G Atom Site Occupancy Constrained at ............. 0.5 Check
O9 O9B O10 O10B O11A O11B O12A O12B
O13A O13B O14A O14B N1 N1B N2A N2B
N3A N3B C25 C26 C27 C28 C29 C30
C31 C32 C33 C34 C35 C36 C125 C126
C127 C128 C129 C130 C131 C132 C133 C134
C135 C136 H27 H29 H33 H35 H127 H129
H133 H135
PLAT299_ALERT_4_G Atom Site Occupancy Constrained at ............. 0.25 Check
N4 N5 C45 C46 C47 C48 C49 C50
C51 C52 C53 C54 C55 C56 C57 C58
C59 C60 C61 C62 C63 C64 C65 C66
C67 C68 C153 C154 C155 C156 C157 C158
C159 C160 C161 C162 C163 C164 C165 C166
C167 C168 H4 H5A H45A H45B H47 H48
H50 H51 H52A H52B H53 H54 H58 H59
H64 H65 H66 H67 H68 H153 H154 H158
H159 H160 H164 H165 H167 H168
PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1) 34% Note
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) 17.50 Check
PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C4 - C8 . 1.46 Ang.
PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C12 - C16 . 1.45 Ang.
PLAT411_ALERT_2_G Short Inter H...H Contact H23 ..H164 . 2.03 Ang.
2/3-x+y,1/3+y,-1/6+z = 29_555 Check
PLAT411_ALERT_2_G Short Inter H...H Contact H40B ..H159 . 1.91 Ang.
2/3-x+y,1/3+y,-1/6+z = 29_555 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact O14A ..C38 . 2.93 Ang.
1-x,1-y,2-z = 19_667 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact O14B ..C38 . 2.97 Ang.
1-x,1-y,2-z = 19_667 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C13 ..C35 . 3.08 Ang.
1/3+y,2/3+x,y/6-z = 16_556 Check
PLAT606_ALERT_4_G Solvent Accessible VOID(S) in Crystal Structure ! Info
PLAT721_ALERT_1_G Bond Calc 0.97000, Rep 0.99000 Dev... 0.02 Ang.
C39 -H39B 1_555 1_555 ........ # 202 Check
PLAT722_ALERT_1_G Angle Calc 107.00, Rep 108.50 Dev... 1.50 Degree
C49 -C52 -H52B 1_555 1_555 1_555 # 238 Check
And 2 other PLAT722 Alerts
More ...PLAT722_ALERT_1_G Angle Calc 108.00, Rep 109.80 Dev... 1.80 Degree
C38 -C39 -H39A 1_555 1_555 1_555 # 350 Check
PLAT722_ALERT_1_G Angle Calc 112.00, Rep 109.80 Dev... 2.20 Degree
C40 -C39 -H39B 1_555 1_555 1_555 # 353 Check
PLAT760_ALERT_1_G CIF Contains no Torsion Angles ................. ? Info
PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group # 70 Check
PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters 1 Info
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... 84 Info
PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers 1 Check
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 2176 Note
PLAT869_ALERT_4_G ALERTS Related to the Use of SQUEEZE Suppressed ! Info
PLAT908_ALERT_2_G Max. Perc. Data with I > 2*s(I) per Res.Shell .. 48.43% Note
PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]= 1.29 Note
-1 2 0, 0 1 2,
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 9 Note
0 1 2, -3 4 5, 0 7 2, -1 2 3, -1 2 0, -3 7 8,
-1 4 4, -1 5 6, -2 3 7,
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ........... 1.9 Low
PLAT955_ALERT_1_G Reported (CIF) and Actual (FCF) Lmax Differ by . 1 Units
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ........... 2.000 Note
Predicted wR2: Based on SigI**2 18.51 or SHELX Weight 30.46 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 0 Info
3 ALERT level A = Most likely a serious problem - resolve or explain
6 ALERT level B = A potentially serious problem, consider carefully
29 ALERT level C = Check. Ensure it is not caused by an omission or oversight
69 ALERT level G = General information/check it is not something unexpected
6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
38 ALERT type 2 Indicator that the structure model may be wrong or deficient
20 ALERT type 3 Indicator that the structure quality may be low
40 ALERT type 4 Improvement, methodology, query or suggestion
3 ALERT type 5 Informative message, check
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Publication of your CIF
You should attempt to resolve as many as possible of the
alerts in all categories. Often the minor alerts point to easily fixed
oversights, errors and omissions in your CIF or refinement strategy, so
attention to these fine details can be worthwhile. In order to resolve some
of the more serious problems it may be necessary to carry out additional
measurements or structure refinements. However, the nature of your study may
justify the reported deviations from journal submission requirements
and the more serious of these should be commented upon in the discussion or experimental
section of a paper or in the "special_details" fields of the CIF.
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important in a particular case may appear. Conversely, the absence of
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|
PLATON version of 23/04/2026; check.def file version of 30/03/2026
| Datablock KL_05_046_THF - ellipsoid plot |
|
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