# checkCIF (basic structural check) running

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# checkCIF/PLATON (basic structural check)

Structure factors have been supplied for datablock(s) RJL_843_Pyr-d_Et2O

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: RJL_843_Pyr-d_Et2O

`Bond precision:` | `C-C = 0.0052 A` | `Wavelength=0.71073`

`Cell:` | `a=15.3594(7)` | `b=16.2641(8)` | `c=27.7666(14)`
| `alpha=85.360(3)` | `beta=84.440(2)` | `gamma=67.194(2)`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `6356.8(5)` | `6356.8(5)`
`Space group` | `P -1` | `P -1`
`Hall group` | `-P 1` | `-P 1`
`Moiety formula` | `2(C129 H102 D15 Co6 Fe3 N9 P6 S8), 3(C5 D5 N)` | `2(C129 H102 D15 Co6 Fe3 N9 P6 S8), 3(C5 D5 N)`
`Sum formula` | `C273 H204 D45 Co12 Fe6 N21 P12 S16` | `C273 H204 Co12 D45 Fe6 N21 P12 S16`
`Mr` | `5795.89` | `5796.05`
`Dx,g cm-3` | `1.514` | `1.514`
`Z` | `1` | `1`
`Mu (mm-1)` | `1.356` | `1.356`
`F000` | `2950.0` | `2950.0`
`F000'` | `2960.05` | ``
`h,k,lmax` | `20,21,37` | `20,21,37`
`Nref` | `32110` | `31902`
`Tmin,Tmax` | `0.783,0.897` | `0.789,0.873`
`Tmin'` | `0.732` | ``

`Correction method= # Reported T Limits: Tmin=0.789 Tmax=0.873 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 0.994` | `Theta(max)= 28.454`

`R(reflections)= 0.0414( 23755)` | `wR2(reflections)= 0.1089( 31902)`
`S = 1.016` | `Npar= 1694`

    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
    PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check
                  Calc: C273 H204 D45 Co12 Fe6 N21 P12 S16
                  Rep.: C273 H204 Co12 D45 Fe6 N21 P12 S16
    PLAT213_ALERT_2_C Atom C114            has ADP max/min Ratio .....        3.1 prolat
    PLAT220_ALERT_2_C NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        5.2 Ratio
    PLAT222_ALERT_3_C NonSolvent Resd 1  H   Uiso(max)/Uiso(min) Range        5.5 Ratio
    PLAT250_ALERT_2_C Large U3/U1 Ratio for <U(i,j)> Tensor(Resd    3)        2.5 Note
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including       N10      0.125 Check
    And 2 other PLAT260 Alerts
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including       N11      0.123 Check
    PLAT260_ALERT_2_C Large Average Ueq of Residue Including       N21      0.191 Check
    PLAT601_ALERT_2_C Unit Cell Contains Solvent Accessible VOIDS   <=         36 Ang**3
    PLAT977_ALERT_2_C Check Negative Difference Density on D130      .      -0.38 eA-3
    And 3 other PLAT977 Alerts
    PLAT977_ALERT_2_C Check Negative Difference Density on D132      .      -0.33 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on D230      .      -0.38 eA-3
    PLAT977_ALERT_2_C Check Negative Difference Density on D231      .      -0.31 eA-3
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         21 Note
    PLAT003_ALERT_2_G Number of Uiso or U(i,j)  Restrained non-H-Atoms         85 Report
    PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT  Unusually Large      11.72 Why ?
    PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          2 Report
    PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records          1 Report
    PLAT186_ALERT_4_G The CIF-Embedded .res File Contains ISOR Records          1 Report
    PLAT192_ALERT_3_G A Non-default DELU Restraint Value for First Par     0.0050 Report
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Co1      --S1       .        6.5 s.u.
    And 5 other PLAT232 Alerts
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Co3      --S3       .        6.7 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Co3      --S4       .        5.3 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Co5      --S5       .        6.3 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Fe1      --S1       .        7.0 s.u.
    PLAT232_ALERT_2_G Hirshfeld Test Diff (M-X)  Fe2      --S3       .        9.5 s.u.
    PLAT299_ALERT_4_G Atom Site Occupancy Constrained at .............        0.5 Check
                  C20     C20B    C21     C21B    C22     C22B    C23     C23B
                  C24     C24B    C25     C25B    C32     C32B    C33     C33B
                  C34     C34B    C35     C35B    C36     C36B    C37     C37B
                  C38     C38B    H21     H21B    H22     H22B    H23     H23B
                  H24     H24B    H25     H25B    H33     H33B    H34     H34B
                  H36     H36B    H37     H37B    H38A    H38B    H38C    H38D
                  H38E    H38F    N10     C130    C131    C132    C133    C134
                  D130    D131    D132    D133    D134    N20     C230    C231
                  C232    C233    C234    D230    D231    D232    D233    D234
    PLAT300_ALERT_4_G Atom Site Occupancy of N11        Constrained at       0.25 Check
    And 21 other PLAT300 Alerts
    PLAT300_ALERT_4_G Atom Site Occupancy of C235       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C236       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C237       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C238       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C239       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of D235       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of D236       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of D237       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of D238       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of D239       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of N21        Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C335       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C336       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C337       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C338       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of C339       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of D335       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of D336       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of D337       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of D338       Constrained at       0.25 Check
    PLAT300_ALERT_4_G Atom Site Occupancy of D339       Constrained at       0.25 Check
    PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd    1)         8% Note
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    2)       100% Note
    And 3 other PLAT302 Alerts
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    3)       100% Note
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    4)       100% Note
    PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd    5)       100% Note
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    2)       5.50 Check
    And 3 other PLAT304 Alerts
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    3)       5.50 Check
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    4)       2.75 Check
    PLAT304_ALERT_4_G Non-Integer Number of Atoms in ..... (Resd    5)       2.75 Check
    PLAT411_ALERT_2_G Short Inter H...H Contact  H4       ..D335     .       2.13 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT411_ALERT_2_G Short Inter H...H Contact  H15      ..D239     .       1.82 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  C4       ..C335     .       3.15 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT432_ALERT_2_G Short Inter X...Y Contact  C10      ..C233     .       3.11 Ang.
                                                          x,y,z  =      1_555 Check
    PLAT789_ALERT_4_G Atoms with Negative _atom_site_disorder_group  #         22 Check
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          2 Note
                  C5 D5 N
    PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          3 Note
                  C5 D5 N
    PLAT794_ALERT_5_G Tentative Bond Valency for Fe2       (II)      .       1.97 Info
    PLAT794_ALERT_5_G Tentative Bond Valency for Fe3       (II)      .       1.98 Info
    PLAT802_ALERT_4_G CIF Input Record(s) with more than 80 Characters          1 Info
    PLAT822_ALERT_4_G CIF-embedded .res Contains Negative PART Numbers          2 Check
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        447 Note
    PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]=       1.36 Note
                    0  0  1,
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600        207 Note
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      2.217 Note
                  Predicted wR2: Based on SigI**2  4.92 or SHELX Weight 10.72
    PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          2 Info
       0 ALERT level A = Most likely a serious problem - resolve or explain
       0 ALERT level B = A potentially serious problem, consider carefully
      13 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      61 ALERT level G = General information/check it is not something unexpected

       1 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
       5 ALERT type 3 Indicator that the structure quality may be low
      40 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. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

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

# duplicate check

A reduced cell check using CCDC's cellCheckCSD service has found that one or more structures in this CIF are similar to those previously published in the CSD.

DATABLOCK:

- Harchani, A. Rejected
  [Cell: 5.7145,39.3575,8.4490(,,)]

DATABLOCK:

- Kamin, A., Gannon, P., Krajewski, S., Kaminsky, W. & Xiao, D. (2025). Acta Cryst. C81, 299-309
  [Cell: 5.7145,39.3575,8.4490(,,)]

DATABLOCK:

- Harchani, A. & Kaminsky, W. Rejected
  [Cell: 5.7145,39.3575,8.4490(,,)]

DATABLOCK:

- Harchani, A. & Kaminsky, W. Rejected/Withdrawn
  [Cell: 5.7145,39.3575,8.4490(,,)]

DATABLOCK:

- Harchani, A. Rejected/Withdrawn
  [Cell: 5.7145,39.3575,8.4490(,,)]

Datablock RJL_843_Pyr-d_Et2O - ellipsoid plot

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