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Structure factors have been supplied for datablock(s) KL_04_122
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_04_122
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Bond precision:
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C-C = 0.0672 A
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Wavelength=0.71073
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Cell:
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a=31.16(4)
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b=31.16(4)
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c=76.61(11)
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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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64419(190)
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64430.000(2)
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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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C258 H186 Cu12 N6 O78 [+ solvent]
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C258 H186 Cu12 N6 O78
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Sum formula
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C258 H186 Cu12 N6 O78 [+ solvent]
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C258 H186 Cu12 N6 O78
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Mr
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5380.73
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5380.60
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Dx,g cm-3
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0.832
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0.832
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Z
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6
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6
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Mu (mm-1)
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0.632
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0.632
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F000
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16488.0
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16488.0
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F000'
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16518.83
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h,k,lmax
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22,22,55
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22,22,55
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Nref
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2875
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2517
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Tmin,Tmax
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0.963,0.969
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0.596,0.928
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Tmin'
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0.963
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Correction method= # Reported T Limits: Tmin=0.596 Tmax=0.928 AbsCorr = MULTI-SCAN
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Data completeness= 0.875
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Theta(max)= 14.936
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R(reflections)= 0.1003( 550)
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wR2(reflections)= 0.3029( 2517)
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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
RINTA01_ALERT_3_A The value of Rint is greater than 0.25
Rint given 0.451
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Author Response: A very small crystal diffracting poorly. Despice prolonged exposure per frame, no reflections found beyond a resolution of 1.5 Angstr.
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THETM01_ALERT_3_A The value of sine(theta_max)/wavelength is less than 0.550
Calculated sin(theta_max)/wavelength = 0.3626
PLAT020_ALERT_3_A The Value of Rint is Greater Than 0.12 ......... 0.451 Report
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Author Response: see above
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PLAT023_ALERT_3_A Resolution (too) Low [sin(theta)/Lambda < 0.6].. 0.36 Ang-1
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Author Response: see above
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PLAT026_ALERT_3_A Ratio Observed / Unique Reflections (too) Low .. 22% Check
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Author Response: see above
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PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full value Low . 0.875 Why?
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Author Response: see above
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PLAT088_ALERT_3_A Poor Data / Parameter Ratio .................... 5.30 Note
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Author Response: see above
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Alert level B
PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.06721 Ang.
PLAT420_ALERT_2_B D-H Bond Without Acceptor O13 --H13A . Please Check
PLAT420_ALERT_2_B D-H Bond Without Acceptor O13 --H13B . Please Check
PLAT911_ALERT_3_B Missing FCF Refl Between Thmin & STh/L= 0.363 356 Report
-1 20 0, -2 6 1, -6 8 1, -4 10 1, -8 12 1, -2 12 1,
-12 14 1, -6 14 1, -10 16 1, -4 16 1, -14 18 1, -8 18 1,
-2 18 1, -18 20 1, -12 20 1, -6 20 1, -10 22 1, -7 22 1,
0 4 2, -4 21 2, -15 22 2, -2 4 3, -4 8 3, -8 10 3,
-2 10 3, -6 12 3, -10 14 3, -4 14 3, -14 16 3, -8 16 3,
( 326 More NOT listed: see .ckf listing file)
Alert level C
GOODF01_ALERT_2_C The least squares goodness of fit parameter lies
outside the range 0.80 <> 2.00
Goodness of fit given = 0.781
PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ................... 0.30 Report
PLAT148_ALERT_3_C s.u. on the a - Axis is (Too) Large .... 0.040 Ang.
PLAT148_ALERT_3_C s.u. on the c - Axis is (Too) Large .... 0.110 Ang.
PLAT241_ALERT_2_C High MainResAtom Ueq as Compared to Neighbours O12 Check
PLAT241_ALERT_2_C High MainResAtom Ueq as Compared to Neighbours C9 Check
PLAT242_ALERT_2_C Low MainResAtom Ueq as Compared to Neighbours Cu1 Check
PLAT242_ALERT_2_C Low MainResAtom Ueq as Compared to Neighbours Cu2 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including Cu1 0.178 Check
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ........... O6 Check
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O > 1.3 Ang) ........... O7 Check
PLAT369_ALERT_2_C Long C(sp2)-C(sp2) Bond C35 - C39 . 1.53 Ang.
PLAT410_ALERT_2_C Short Intra H...H Contact H7 ..H9B . 1.94 Ang.
x,y,z = 1_555 Check
PLAT411_ALERT_2_C Short Inter H...H Contact H5 ..H29 . 2.13 Ang.
1+y,x,3/2-z = 3_656 Check
PLAT721_ALERT_1_C Bond Calc 1.37(11), Rep 1.39000 Dev... 0.02 Ang.
C12 -C13 1_555 1_555 ........ # 31 Check
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -64.511 Report
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 17 Note
PLAT003_ALERT_2_G Number of Uiso or U(i,j) Restrained non-H-Atoms 57 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 2 Report
H13A H13B
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large 0.12 Report
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ... 189998 Units
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 2 Report
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records 1 Report
PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records 1 Report
PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records 1 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 0.0020 Report
PLAT333_ALERT_2_G Large Aver C6-Ring C-C Dist C12 -C22 . 1.45 Ang.
PLAT371_ALERT_2_G Long C(sp2)-C(sp1) Bond C27 - C31 . 1.54 Ang.
PLAT606_ALERT_4_G Solvent Accessible VOID(S) in Crystal Structure ! Info
PLAT760_ALERT_1_G CIF Contains no Torsion Angles ................. ? Info
PLAT795_ALERT_4_G C-Atom in CIF Coordinate List Out-of-Sequence .. C20 Note
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 494 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 . 32.61% Note
PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]= 1.30 Note
0 1 2,
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 1 Note
0 1 2,
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 2 Note
-2 2 8, 0 4 2,
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 ........... 1.416 Note
Predicted wR2: Based on SigI**2 21.39 or SHELX Weight 38.76
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 0 Info
7 ALERT level A = Most likely a serious problem - resolve or explain
4 ALERT level B = A potentially serious problem, consider carefully
18 ALERT level C = Check. Ensure it is not caused by an omission or oversight
26 ALERT level G = General information/check it is not something unexpected
4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
21 ALERT type 2 Indicator that the structure model may be wrong or deficient
21 ALERT type 3 Indicator that the structure quality may be low
7 ALERT type 4 Improvement, methodology, query or suggestion
2 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
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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
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PLATON version of 15/01/2026; check.def file version of 02/01/2026
| Datablock KL_04_122 - ellipsoid plot |
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