checkCIF (full publication check) running



Checking for embedded fcf data in CIF ...
Found embedded fcf data in CIF. Extracting fcf data from uploaded CIF, please wait . . . . . . . . . . . . .

checkCIF/PLATON (full publication check)


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.
No syntax errors found. CIF dictionary
Please wait while processing .... Interpreting this report
Structure factor report

Datablock: AC_0003_Gd
Bond precision: C-C = 0.0108 A Wavelength=0.71073
Cell: a=43.192(3) b=9.8935(6) c=17.0617(9)
alpha=90 beta=90 gamma=90
Temperature: 100 K
Calculated Reported
Volume 7290.8(8) 7290.8(7)
Space group P n a 21 P n a 21
Hall group P 2c -2n P 2c -2n
Moiety formula C68 H50 F18 Gd2 O16, C4 H10 O2 C68 H50 F18 Gd2 O16, C4 H10 O2
Sum formula C72 H60 F18 Gd2 O18 C72 H60 F18 Gd2 O18
Mr 1869.70 1869.70
Dx,g cm-3 1.703 1.703
Z 4 4
Mu (mm-1) 1.919 1.919
F000 3704.0 3704.0
F000' 3705.17
h,k,lmax 56,12,22 56,12,22
Nref 16795[ 8681] 16750
Tmin,Tmax 0.794,0.841 0.847,0.928
Tmin' 0.794
Correction method= # Reported T Limits: Tmin=0.847 Tmax=0.928 AbsCorr = MULTI-SCAN
Data completeness= 1.93/1.00 Theta(max)= 27.530
R(reflections)= 0.0387( 14918) wR2(reflections)= 0.0820( 16750)
S = 1.029 Npar= 1173

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
And 2 other PLAT242 Alerts More ...

PLAT242_ALERT_2_G Low MainResAtom Ueq as Compared to Neighbours C25 Check PLAT242_ALERT_2_G Low MainResAtom Ueq as Compared to Neighbours C64 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
And 2 other PLAT434 Alerts More ...

PLAT434_ALERT_2_G Short Inter HL..HL Contact F12 ..F17 . 2.80 Ang. x,-1+y,z = 1_545 Check PLAT434_ALERT_2_G Short Inter HL..HL Contact F13 ..F3B . 2.73 Ang.

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


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.

If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via the web. If you wish to submit your CIF for publication in IUCrData you should upload your CIF via the web. If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site.


PLATON version of 23/04/2026; check.def file version of 30/03/2026
Datablock AC_0003_Gd - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry