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# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) EKS329

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: EKS329

`Bond precision:` | `C-C = 0.0055 A` | `Wavelength=0.71073`

`Cell:` | `a=15.3390(7)` | `b=16.0563(7)` | `c=16.5034(7)`
| `alpha=91.129(2)` | `beta=117.044(2)` | `gamma=90.711(2)`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `3618.4(3)` | `3618.4(3)`
`Space group` | `P -1` | `P -1`
`Hall group` | `-P 1` | `-P 1`
`Moiety formula` | `C114 H108 Mo6 N6 P6 S8, 6(C6 D6), C5 H12` | `C114 H108 Mo6 N6 P6 S8, 6(C6 D6), C5 H12`
`Sum formula` | `C155 H120 D36 Mo6 N6 P6 S8` | `C155 H120 D36 Mo6 N6 P6 S8`
`Mr` | `3156.88` | `3157.01`
`Dx,g cm-3` | `1.449` | `1.449`
`Z` | `1` | `1`
`Mu (mm-1)` | `0.738` | `0.738`
`F000` | `1598.0` | `1598.0`
`F000'` | `1589.64` | ``
`h,k,lmax` | `22,23,24` | `22,23,24`
`Nref` | `24610` | `24352`
`Tmin,Tmax` | `0.868,0.895` | `0.709,0.802`
`Tmin'` | `0.819` | ``

`Correction method= # Reported T Limits: Tmin=0.709 Tmax=0.802 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.990` | `Theta(max)= 31.748`

`R(reflections)= 0.0442( 19394)` | `wR2(reflections)= 0.1158( 24352)`
`S = 1.042` | `Npar= 880`

    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
    PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        3.6 Ratio
    PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of        C47 Check
    PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of        C62 Check
    PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    4)        2.1 Note
    And 2 other PLAT250 Alerts
    More ...PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    5)        2.2 Note
    PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    6)        2.8 Note
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including       C73      0.110 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including       C80      0.123 Check
    PLAT331_ALERT_2_C Small Aver Phenyl C-C Dist C58      --C63      .       1.36 Ang.
    PLAT420_ALERT_2_C D-H Bond Without Acceptor  N2       --H2A      .     Please Check
    PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ...     -1.120 Report
    PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600          4 Report
                  -13-13  4, -14-12  5, -14-11  6, -15-10  7,
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.84Ang From Mo3             1.91 eA-3
    And 2 other PLAT971 Alerts
    More ...PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.81Ang From Mo1             1.79 eA-3
    PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.82Ang From Mo2             1.51 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on D88       .      -0.36 eA-3
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite          5 Note
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         51 Report
    PLAT007_ALERT_5_G Number of Unrefined Donor-H Atoms ..............          1 Report
                  H2A
    PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      13.16 Why ?
    PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)      0.002 Degree
    PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          2 Report
    PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          1 Report
    PLAT178_ALERT_4_G The CIF-Embedded .res File Contains SIMU Records          4 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     0.0100 Report
    And 3 other PLAT188 Alerts
    More ...PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
    PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
    PLAT188_ALERT_3_G A Non-default SIMU Restraint Value has been used     0.0100 Report
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mo1      --S1       .       14.5 s.u.
    And 14 other PLAT232 Alerts
    More ...PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mo1      --S2       .       13.0 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mo1      --S3       .        9.5 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mo1      --S4       .       13.0 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mo1      --P1       .        7.0 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mo2      --S3       .        9.5 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mo2      --S4       .       12.5 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mo2      --P2       .        5.3 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mo2      --S1_a     .       11.0 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mo2      --S2_a     .       11.5 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mo3      --S2       .       10.5 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mo3      --S4       .       11.0 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mo3      --P3       .        7.7 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mo3      --S1_a     .       11.5 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Mo3      --S3_a     .        6.0 s.u.
    PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............        0.5 Check
                  C67     C68     C69     C70     C71     C72     D67     D68
                  D69     D70     D71     D72     C73     C74     C75     C76
                  C77     C78     D73     D74     D75     D76     D77     D78
                  C85     C86     C87     C88     C89     C90     D85     D86
                  D87     D88     D89     D90     C80     C81     C82     C83
                  C84     H80A    H80B    H80C    H81A    H81B    H82A    H82B
                  H83A    H83B    H84A    H84B    H84C
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    4)       100% Note
    And 3 other PLAT302 Alerts
    More ...PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    5)       100% Note
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    6)       100% Note
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    7)       100% Note
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    7)       8.50 Check
    PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group  #         12 Check
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          5 Note
                  C6 D6
    PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers          1 Check
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        141 Note
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        252 Note
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      3.733 Note
                  Predicted wR2: Based on SigI**2  3.10 or SHELX Weight 11.12
    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
      16 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      41 ALERT level G = General information/check it is not something unexpected

       1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
      33 ALERT type 2 Indicator that the structure model may be wrong or deficient
       7 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

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 04/06/2025; check.def file version of 30/05/2025

Datablock EKS329 - ellipsoid plot

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