# checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) I

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

Datablock: I

`Bond precision:` | `C-C = 0.0250 A` | `Wavelength=0.71073`

`Cell:` | `a=28.393(5)` | `b=12.542(5)` | `c=29.920(5)`
| `alpha=90` | `beta=91.193(5)` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `10652(5)` | `10652(5)`
`Space group` | `P 21/n` | `P 21/n`
`Hall group` | `-P 2yn` | `-P 2yn`
`Moiety formula` | `C36 H53 N4 P2 Pd2, C F3 O3 S, 3(C4 H8 O)` | `C36 H53 N4 P2 Pd2, C F3 O3 S, 3(C4 H8 O)`
`Sum formula` | `C49 H77 F3 N4 O6 P2 Pd2 S` | `C49 H77 F3 N4 O6 P2 Pd2 S`
`Mr` | `1181.95` | `1181.95`
`Dx,g cm-3` | `1.474` | `1.474`
`Z` | `8` | `8`
`Mu (mm-1)` | `0.835` | `0.834`
`F000` | `4896.0` | `4896.0`
`F000'` | `4884.54` | ``
`h,k,lmax` | `34,15,36` | `34,15,35`
`Nref` | `19816` | `19366`
`Tmin,Tmax` | `0.970,0.983` | `0.944,0.984`
`Tmin'` | `0.943` | ``

`Correction method= MULTI-SCAN` | ``

`Data completeness= 0.977` | `Theta(max)= 25.490`

`R(reflections)= 0.0958( 5173)` | `wR2(reflections)= 0.1811( 19366)`

`S = 0.910` | `Npar= 1237`

    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 A
    RINTA01_ALERT_3_A  The value of Rint is greater than 0.25
                Rint given   0.382

| Author Response: Extreamly small crystall, measured with largest exposure time \ available. Rint is usually increases if crystals get too small. Rmerg is about 0.08 and \ exceptable. We believe to have done the best to wriggle this structure from nature for use in the world of science.

    PLAT020_ALERT_3_A The value of Rint is greater than 0.12 .........      0.382 Report

| Author Response: see above

    PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low ....         27 %

| Author Response: see above again

    Alert level B
    PLAT342_ALERT_3_B Low Bond Precision on  C-C Bonds ...............     0.0250 Ang.
    Alert level C
    PLAT147_ALERT_1_C su on Symmetry Constrained Cell Angle(s) .......     Please Check
    PLAT213_ALERT_2_C Atom C17             has ADP max/min Ratio .....        3.1 prolat
    PLAT213_ALERT_2_C Atom C64             has ADP max/min Ratio .....        3.1 prolat
    PLAT214_ALERT_2_C Atom O3      (Anion/Solvent) ADP max/min Ratio          4.1 prolat
    PLAT214_ALERT_2_C Atom F6      (Anion/Solvent) ADP max/min Ratio          4.2 prolat
    PLAT220_ALERT_2_C Large Non-Solvent  C     Ueq(max)/Ueq(min) Range        4.3 Ratio
    PLAT234_ALERT_4_C Large Hirshfeld Difference C11    --  C14     ..       0.18 Ang.
    And 2 other PLAT234 Alerts
    PLAT234_ALERT_4_C Large Hirshfeld Difference C65    --  C68     ..       0.18 Ang.
    PLAT234_ALERT_4_C Large Hirshfeld Difference F4     --  C74     ..       0.23 Ang.
    PLAT241_ALERT_2_C High      Ueq as Compared to Neighbors for .....        C24 Check
    And 2 other PLAT241 Alerts
    PLAT241_ALERT_2_C High      Ueq as Compared to Neighbors for .....        C46 Check
    PLAT241_ALERT_2_C High      Ueq as Compared to Neighbors for .....        C64 Check
    PLAT242_ALERT_2_C Low       Ueq as Compared to Neighbors for .....        C23 Check
    And 5 other PLAT242 Alerts
    PLAT242_ALERT_2_C Low       Ueq as Compared to Neighbors for .....        C29 Check
    PLAT242_ALERT_2_C Low       Ueq as Compared to Neighbors for .....        C33 Check
    PLAT242_ALERT_2_C Low       Ueq as Compared to Neighbors for .....        C47 Check
    PLAT242_ALERT_2_C Low       Ueq as Compared to Neighbors for .....        C65 Check
    PLAT242_ALERT_2_C Low       Ueq as Compared to Neighbors for .....        C69 Check
    PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         C76 Check
    And 6 other PLAT243 Alerts
    PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         C80 Check
    PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         C83 Check
    PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         C88 Check
    PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         O11 Check
    PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         C93 Check
    PLAT243_ALERT_4_C High  'Solvent' Ueq as Compared to Neighbors of         C95 Check
    PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          S1 Check
    And 9 other PLAT244 Alerts
    PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          S2 Check
    PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          O7 Check
    PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C81 Check
    PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          O9 Check
    PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C85 Check
    PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C91 Check
    PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C92 Check
    PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         C94 Check
    PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of         O12 Check
    PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C75    -   C76    ...       1.43 Ang.
    And 3 other PLAT360 Alerts
    PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C79    -   C80    ...       1.43 Ang.
    PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C87    -   C88    ...       1.42 Ang.
    PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C91    -   C92    ...       1.38 Ang.
    PLAT411_ALERT_2_C Short Inter H...H Contact  H82B   ..  H83B    ..       2.11 Ang.
    And 2 other PLAT411 Alerts
    PLAT411_ALERT_2_C Short Inter H...H Contact  H83A   ..  H90A    ..       2.05 Ang.
    PLAT411_ALERT_2_C Short Inter H...H Contact  H92B   ..  H96B    ..       2.13 Ang.
    PLAT761_ALERT_1_C CIF Contains no X-H Bonds ......................     Please Check
    PLAT762_ALERT_1_C CIF Contains no X-Y-H or H-Y-H Angles ..........     Please Check
    Alert level G
    PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         32 Note
    PLAT003_ALERT_2_G Number of Uiso or Uij Restrained non-H Atoms ...         41 Report
    PLAT153_ALERT_1_G The su's on the Cell Axes   are Equal ..........    0.00500 Ang.
    PLAT172_ALERT_4_G The CIF-Embedded .res File Contains DFIX Records          1 Report
    PLAT175_ALERT_4_G The CIF-Embedded .res File Contains SAME Records          5 Report
    PLAT177_ALERT_4_G The CIF-Embedded .res File Contains DELU Records          2 Report
    PLAT244_ALERT_4_G Low   'Solvent' Ueq as Compared to Neighbors of         C73 Check
    PLAT244_ALERT_4_G Low   'Solvent' Ueq as Compared to Neighbors of         C74 Check
    PLAT303_ALERT_2_G Full Occupancy H-Atom  H1B    with # Connections       2.00 Check
    PLAT303_ALERT_2_G Full Occupancy H-Atom  H2B    with # Connections       2.00 Check
    PLAT860_ALERT_3_G Number of Least-Squares Restraints .............        301 Note
       3 ALERT level A = Most likely a serious problem - resolve or explain
       1 ALERT level B = A potentially serious problem, consider carefully
      44 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      11 ALERT level G = General information/check it is not something unexpected

       4 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
      25 ALERT type 4 Improvement, methodology, query or suggestion
       0 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 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 20/08/2014; check.def file version of 18/08/2014

Datablock I - ellipsoid plot

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