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checkCIF/PLATON (basic structural check)


You have not supplied any structure factors. As a result the full set of tests cannot be run.
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.
You have not supplied any structure factors. As a result the full set of tests cannot be run.
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Structure factor report

Datablock: cu_BruecknerJK_153F40_0m
Bond precision: C-C = 0.0031 A Wavelength=1.54178
Cell: a=19.678(3) b=37.0229(9) c=4.7720(4)
alpha=90 beta=90 gamma=90
Temperature: 102 K
Calculated Reported
Volume 3476.6(6) 3476.6(7)
Space group P 21 21 2 P 21 21 2
Hall group P 2 2ab P 2 2ab
Moiety formula 2(C38 H38 O12), C H4 O ?
Sum formula C77 H80 O25 C38.50 H40 O12.50
Mr 1405.41 702.70
Dx,g cm-3 1.343 1.343
Z 2 4
Mu (mm-1) 0.838 0.838
F000 1484.0 1484.0
F000' 1489.09
h,k,lmax 25,47,6 24,47,5
Nref 7449[ 4339] 7338
Tmin,Tmax 0.904,0.967 0.770,0.929
Tmin' 0.832
Correction method= # Reported T Limits: Tmin=0.770 Tmax=0.929 AbsCorr = MULTI-SCAN
Data completeness= 1.69/0.99 Theta(max)= 78.476
R(reflections)= 0.0364( 7290) wR2(reflections)= 0.0919( 7338)
S = 1.198 Npar= 479

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 PLAT413_ALERT_2_C Short Inter XH3 .. XHn H13 ..H19B . 2.14 Ang. x,y,-1+z = 1_554 Check
Alert level G PLAT005_ALERT_5_G No Embedded Refinement Details Found in the CIF Please Do ! PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms .............. 1 Report PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ... 0.50 Check PLAT300_ALERT_4_G Atom Site Occupancy of O13 Constrained at 0.5 Check
And 5 other PLAT300 Alerts

PLAT300_ALERT_4_G Atom Site Occupancy of C39 Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H13A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H39A Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H39B Constrained at 0.5 Check PLAT300_ALERT_4_G Atom Site Occupancy of H39C Constrained at 0.5 Check

PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd 2 ) 100% Note PLAT398_ALERT_2_G Deviating C-O-C Angle From 120 for O3 109.2 Degree PLAT432_ALERT_2_G Short Inter X...Y Contact O2 ..C17 2.91 Ang. -1/2+x,1/2-y,-z = 4_455 Check PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group # 6 Check PLAT791_ALERT_4_G Model has Chirality at C1 (Sohnke SpGr) S Verify
And 5 other PLAT791 Alerts

PLAT791_ALERT_4_G Model has Chirality at C2 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C13 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C20 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C21 (Sohnke SpGr) S Verify PLAT791_ALERT_4_G Model has Chirality at C32 (Sohnke SpGr) S Verify

PLAT860_ALERT_3_G Number of Least-Squares Restraints ............. 5 Note
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 1 ALERT level C = Check. Ensure it is not caused by an omission or oversight 20 ALERT level G = General information/check it is not something unexpected 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 14 ALERT type 4 Improvement, methodology, query or suggestion 2 ALERT type 5 Informative message, check

Validation response form

Please find below a validation response form (VRF) that can be filled in and pasted into your CIF.

# start Validation Reply Form
_vrf_PLAT413_cu_BruecknerJK_153F40_0m
;
PROBLEM: Short Inter XH3 .. XHn     H13      ..H19B     .       2.14 Ang.  
RESPONSE: ...
;
# end Validation Reply Form

It is advisable to 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 purpose of your study may justify the reported deviations and the more serious of these should normally 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.

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E or IUCrData, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.


PLATON version of 18/09/2020; check.def file version of 20/08/2020
Datablock cu_BruecknerJK_153F40_0m - ellipsoid plot

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