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Structure factors have been supplied for datablock(s) AC_0003_Gd
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: AC_0003_Gd
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Bond precision:
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C-C = 0.0108 A
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Wavelength=0.71073
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Cell:
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a=43.192(3)
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b=9.8935(6)
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c=17.0617(9)
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alpha=90
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beta=90
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gamma=90
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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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7290.8(8)
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7290.8(7)
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Space group
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P n a 21
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P n a 21
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Hall group
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P 2c -2n
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P 2c -2n
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Moiety formula
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C68 H50 F18 Gd2 O16, C4 H10 O2
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C68 H50 F18 Gd2 O16, C4 H10 O2
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Sum formula
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C72 H60 F18 Gd2 O18
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C72 H60 F18 Gd2 O18
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Mr
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1869.70
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1869.70
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Dx,g cm-3
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1.703
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1.703
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Z
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4
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4
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Mu (mm-1)
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1.919
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1.919
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F000
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3704.0
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3704.0
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F000'
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3705.17
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h,k,lmax
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56,12,22
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56,12,22
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Nref
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16795[ 8681]
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16750
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Tmin,Tmax
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0.794,0.841
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0.847,0.928
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Tmin'
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0.794
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Correction method= # Reported T Limits: Tmin=0.847 Tmax=0.928 AbsCorr = MULTI-SCAN
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Data completeness= 1.93/1.00
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Theta(max)= 27.530
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R(reflections)= 0.0387( 14918)
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wR2(reflections)= 0.0820( 16750)
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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 C
PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........ 7.39 Note
PLAT213_ALERT_2_C Atom F13 has ADP max/min Ratio ..... 3.7 prolat
PLAT220_ALERT_2_C NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 3.2 Ratio
PLAT242_ALERT_2_C Low MainResAtom Ueq as Compared to Neighbours C45 Check
PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd 2) 2.1 Note
PLAT260_ALERT_2_C Large Average Ueq of Residue Including O19 0.116 Check
PLAT260_ALERT_2_C Large Average Ueq of Residue Including O17 0.113 Check
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0108 Ang.
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 3 Report
3 3 0, 5 1 0, 20 1 0,
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite 55 Note
PLAT003_ALERT_2_G Number of Uiso or U(i,j) Restrained non-H-Atoms 44 Report
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large 9.43 Why ?
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C52 3.95 Check
PLAT160_ALERT_4_G max(sig)/min(sig) ratio x,y,z > 3 for C52B 3.95 Check
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records 1 Report
PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records 6 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
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 0.0050 Report
PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used 0.0050 Report
PLAT189_ALERT_3_G A Non-default SAME Restraint Value for First Par 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 0.0050 Report
PLAT242_ALERT_2_G Low MainResAtom Ueq as Compared to Neighbours C20 Check
PLAT301_ALERT_3_G Main Residue Disorder ..............(Resd 1) 13% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2) 100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 3) 100% Note
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 2) 9.57 Check
PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd 3) 6.43 Check
PLAT398_ALERT_2_G Deviating C-O-C Angle From 120 for O19 . 145.2 Degree
PLAT398_ALERT_2_G Deviating C-O-C Angle From 120 for O17 . 134.6 Degree
PLAT410_ALERT_2_G Short Intra H...H Contact H47 ..H50B . 2.03 Ang.
x,y,z = 1_555 Check
PLAT410_ALERT_2_G Short Intra H...H Contact H53B ..H60 . 1.92 Ang.
x,y,z = 1_555 Check
PLAT413_ALERT_2_G Short Inter XH3 .. XHn H16 ..H69B . 2.04 Ang.
1/2-x,1/2+y,-1/2+z = 3_554 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact F1B ..C27 . 2.78 Ang.
x,1+y,z = 1_565 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact C36 ..C69 . 3.20 Ang.
1/2-x,1/2+y,-1/2+z = 3_554 Check
PLAT434_ALERT_2_G Short Inter HL..HL Contact F7 ..F2B . 2.70 Ang.
x,-1+y,z = 1_545 Check
PLAT434_ALERT_2_G Short Inter HL..HL Contact F11 ..F14 . 2.65 Ang.
1-x,-y,-1/2+z = 2_654 Check
1/2-x,-1/2+y,1/2+z = 3_545 Check
PLAT790_ALERT_4_G Centre of Gravity not Within Unit-Cell: Resd. # 3 Note
C4 H10 O2
PLAT794_ALERT_5_G Tentative Bond Valency for Gd1 (III) . 3.47 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Gd2 (III) . 3.41 Info
PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 630 Note
PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]= 1.52 Note
2 0 0,
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 11 Note
PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 3 Note
3 3 0, 20 1 0, 5 1 0,
PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ........... 2.224 Note
Predicted wR2: Based on SigI**2 3.69 or SHELX Weight 7.97 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
0 ALERT level B = A potentially serious problem, consider carefully
9 ALERT level C = Check. Ensure it is not caused by an omission or oversight
44 ALERT level G = General information/check it is not something unexpected
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
25 ALERT type 2 Indicator that the structure model may be wrong or deficient
11 ALERT type 3 Indicator that the structure quality may be low
14 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.
checkCIF was carefully designed to identify outliers and unusual
parameters, but every test has its limitations and alerts that are not
important in a particular case may appear. Conversely, the absence of
alerts does not guarantee there are no aspects of the results needing
attention. It is up to the individual to critically assess their own
results and, if necessary, seek expert advice.
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PLATON version of 23/04/2026; check.def file version of 30/03/2026
| Datablock AC_0003_Gd - ellipsoid plot |
|
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