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Structure factors have been supplied for datablock(s) cgc_ii_105_cc
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: cgc_ii_105_cc
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Bond precision:
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C-C = 0.0232 A
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Wavelength=0.71073
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Cell:
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a=54.668(3)
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b=54.668(3)
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c=32.875(4)
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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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85087(14)
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85086(14)
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Space group
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R -3
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R -3 :H
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Hall group
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-R 3
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-R 3
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Moiety formula
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C846 H666 Cu24 Fe18 N36 O120, 6(C11 H11 Fe) [+ solvent]
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C864 H600 Cu24 Fe24 N24 O96, 12 (O H2), 12(C4 H9 N O)
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Sum formula
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C912 H732 Cu24 Fe24 N36 O120 [+ solvent]
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C912 H732 Cu24 Fe24 N36 O120
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Mr
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16980.92
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16980.65
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Dx,g cm-3
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0.994
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0.994
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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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0.788
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0.788
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F000
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26208.0
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26208.0
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F000'
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26265.16
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h,k,lmax
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45,45,27
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45,45,27
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Nref
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11708
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11624
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Tmin,Tmax
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0.936,0.948
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0.603,0.744
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Tmin'
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0.934
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Correction method= # Reported T Limits: Tmin=0.603 Tmax=0.744 AbsCorr = MULTI-SCAN
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Data completeness= 0.993
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Theta(max)= 17.348
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R(reflections)= 0.1393( 3985)
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wR2(reflections)= 0.3254( 11624)
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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 0.261
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Author Response: The data was week and the crystal did not defract bejond 1.3 Angstroem.
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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 = 0.4195
PLAT020_ALERT_3_A The Reported Value of Rint is Greater Than 0.12 0.261 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].. 0.42 Ang-1
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Author Response: See above.
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Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections (too) Low .. 34% Check
PLAT088_ALERT_3_B Poor Data / Parameter Ratio .................... 7.45 Note
PLAT341_ALERT_3_B Low Bond Precision on C-C Bonds ............... 0.02316 Ang.
PLAT420_ALERT_2_B D-H Bond Without Acceptor O19 --H19A . Please Check
Alert level C
PLAT082_ALERT_2_C High R1 Value .................................. 0.14 Report
PLAT084_ALERT_3_C High wR2 Value (i.e. > 0.25) ................... 0.33 Report
PLAT220_ALERT_2_C NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 3.7 Ratio
PLAT241_ALERT_2_C High MainResAtom Ueq as Compared to Neighbours O18 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 0.214 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including Fe1 0.229 Check
PLAT329_ALERT_4_C Carbon Atom Hybridisation Unclear for .......... C26 Check
PLAT410_ALERT_2_C Short Intra H...H Contact H45A ..H59 . 1.96 Ang.
x,y,z = 1_555 Check
PLAT411_ALERT_2_C Short Inter H...H Contact H5 ..H26A . 2.10 Ang.
x,y,z = 1_555 Check
PLAT411_ALERT_2_C Short Inter H...H Contact H22 ..H62B . 2.13 Ang.
1/3-x,2/3-y,2/3-z = 16_555 Check
PLAT412_ALERT_2_C Short Intra XH3 .. XHn H14A ..H14F . 1.88 Ang.
x,y,z = 1_555 Check
PLAT761_ALERT_1_C CIF Contains no X-H Bonds ...................... Please Check
PLAT762_ALERT_1_C CIF Contains no X-Y-H or H-Y-H Angles .......... Please Check
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -20.071 Report
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -0.285 Report
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.420 80 Report
-1 8 0, -30 45 0, -15 45 0, -1 4 1, -4 7 1, -1 7 1,
-44 33 1, -33 44 1, 2 3 2, -41 38 2, -38 41 2, -16 45 2,
5 11 3, -9 11 4, -43 34 4, -34 43 4, -6 7 5, 22 23 5,
-45 25 5, -43 33 5, -33 43 5, -25 45 5, -22 45 5, -3 6 6,
-43 32 6, 11 32 6, -32 43 6, -11 43 6, 6 35 7, -18 44 7,
( 50 More NOT listed: see .ckf listing file)
PLAT977_ALERT_2_C Check Negative Difference Density on H26A . -0.31 eA-3
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 8 Note
PLAT003_ALERT_2_G Number of Uiso or U(i,j) Restrained non-H-Atoms 240 Report
PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 4 Report
H19A H19B H20A H20B
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings Differ Please Check
Calc: C846 H666 Cu24 Fe18 N36 O120, 6(C11 H11 Fe)
Rep.: C864 H600 Cu24 Fe24 N24 O96, 12 (O H2), 12(C4
H9 N O)
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 5000.00 Why ?
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 5 Report
PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records 1 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 1 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 0.0050 Report
PLAT192_ALERT_3_G A Non-default DELU Restraint Value for First Par 0.0050 Report
PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1) 31% Note
PLAT343_ALERT_2_G Unusual sp? Angle Range in Main Residue for C26 Check
PLAT367_ALERT_2_G Long? C(sp?)-C(sp?) Bond C26 - C27 . 1.51 Ang.
PLAT380_ALERT_4_G Incorrectly? Oriented X(sp2)-Methyl Moiety ..... C146 Check
PLAT410_ALERT_2_G Short Intra H...H Contact H24 ..H304 . 1.65 Ang.
x,y,z = 1_555 Check
PLAT411_ALERT_2_G Short Inter H...H Contact H91 ..H305 . 1.16 Ang.
1/3-x,2/3-y,5/3-z = 16_556 Check
PLAT411_ALERT_2_G Short Inter H...H Contact H30 ..H106 . 1.94 Ang.
x-y,x,1-z = 12_556 Check
PLAT412_ALERT_2_G Short Intra XH3 .. XHn H15A ..H344 . 1.90 Ang.
x,y,z = 1_555 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact N1 ..C26 . 1.82 Ang.
x,y,z = 1_555 Check
And 6 other PLAT432 Alerts
More ...PLAT432_ALERT_2_G Short Inter X...Y Contact N1 ..C27 . 2.49 Ang.
x,y,z = 1_555 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact N1 ..C28 . 2.92 Ang.
x,y,z = 1_555 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C5 ..C26 . 2.99 Ang.
x,y,z = 1_555 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C6 ..C26 . 2.76 Ang.
x,y,z = 1_555 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C9 ..C26 . 2.77 Ang.
x,y,z = 1_555 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C90 ..C104 . 2.89 Ang.
1/3-x,2/3-y,5/3-z = 16_556 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C90 ..C302 . 3.09 Ang.
1/3-x,2/3-y,5/3-z = 16_556 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C91 ..C305 . 2.80 Ang.
1/3-x,2/3-y,5/3-z = 16_556 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C91 ..C104 . 2.96 Ang.
1/3-x,2/3-y,5/3-z = 16_556 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C91 ..C108 . 2.97 Ang.
1/3-x,2/3-y,5/3-z = 16_556 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C91 ..C302 . 3.13 Ang.
1/3-x,2/3-y,5/3-z = 16_556 Check
PLAT606_ALERT_4_G Solvent Accessible VOID(S) in Crystal Structure ! Info
PLAT760_ALERT_1_G CIF Contains no Torsion Angles ................. ? Info
PLAT794_ALERT_5_G Tentative Bond Valency for Fe1 (II) . 2.34 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Fe2 (II) . 2.35 Info
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 .... 108 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 2321 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 .. 63.16% Note
PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]= 1.30 Note
-1 2 0, -1 1 1, 0 2 1,
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF .... 1 Note
-1 4 1,
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 9 Note
-6 7 5, -1 7 1, 5 11 3, -1 8 0, 2 3 2, -3 6 6,
-1 4 1, -9 11 4, -4 7 1,
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ........... 3.0 Low
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ........... 2.940 Note
Predicted wR2: Based on SigI**2 11.07 or SHELX Weight 31.24 Note
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 2 Info
4 ALERT level A = Most likely a serious problem - resolve or explain
7 ALERT level B = A potentially serious problem, consider carefully
27 ALERT level C = Check. Ensure it is not caused by an omission or oversight
56 ALERT level G = General information/check it is not something unexpected
4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
52 ALERT type 2 Indicator that the structure model may be wrong or deficient
18 ALERT type 3 Indicator that the structure quality may be low
15 ALERT type 4 Improvement, methodology, query or suggestion
5 ALERT type 5 Informative message, check
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Publication of your CIF
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PLATON version of 23/04/2026; check.def file version of 30/03/2026
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