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Datablock: mil409_corr
Bond precision: C-C = 0.0054 A Wavelength=1.54184
Cell: a=7.4949(1) b=19.8932(3) c=18.4291(3)
alpha=90 beta=99.792(2) gamma=90
Temperature: 100 K
Calculated Reported
Volume 2707.70(7) 2707.70(7)
Space group P 21/c P 1 21/c 1
Hall group -P 2ybc -P 2ybc
Moiety formula C30 H27 Fe3 P S3 C30 H27 Fe3 P S3
Sum formula C30 H27 Fe3 P S3 C30 H27 Fe3 P S3
Mr 682.22 682.21
Dx,g cm-3 1.673 1.674
Z 4 4
Mu (mm-1) 15.586 15.586
F000 1392.0 1392.0
F000' 1386.35
h,k,lmax 9,25,23 9,24,23
Nref 5707 5496
Tmin,Tmax 0.124,0.292 0.194,0.609
Tmin' 0.019
Correction method= # Reported T Limits: Tmin=0.194 Tmax=0.609 AbsCorr = GAUSSIAN
Data completeness= 0.963 Theta(max)= 76.566
R(reflections)= 0.0496( 4911) wR2(reflections)= 0.1349( 5496)
S = 1.062 Npar= 334

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level C PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L= 0.600 3 Report PLAT977_ALERT_2_C Check Negative Difference Density on H9 . -0.34 eA-3
Alert level G PLAT794_ALERT_5_G Tentative Bond Valency for Fe1 (II) . 2.08 Info
And 2 other PLAT794 Alerts

PLAT794_ALERT_5_G Tentative Bond Valency for Fe2 (II) . 2.11 Info PLAT794_ALERT_5_G Tentative Bond Valency for Fe3 (II) . 2.10 Info

PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 207 Note PLAT933_ALERT_2_G Number of HKL-OMIT Records in Embedded .res File 2 Note PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ........... 3.1 Low PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density. 0 Info
0 ALERT level A = Most likely a serious problem - resolve or explain 0 ALERT level B = A potentially serious problem, consider carefully 2 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 0 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 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 3 ALERT type 5 Informative message, check

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 18/05/2022; check.def file version of 17/05/2022
Datablock mil409_corr - ellipsoid plot

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