checkCIF/PLATON page 2

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# checkCIF/PLATON (basic structural check)

Structure factors have been supplied for datablock(s) DK_zucker2_0m

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: DK_zucker2_0m

`Bond precision:` | `C-C = 0.0008 A` | `Wavelength=0.71073`

`Cell:` | `a=7.716(3)` | `b=8.664(2)` | `c=10.812(4)`
| `alpha=90` | `beta=102.982(9)` | `gamma=90`
`Temperature:` | `100 K` | `` | ``

`` | `Calculated` | `Reported`
`Volume` | `704.3(4)` | `704.3(4)`
`Space group` | `P 21` | `P 1 21 1`
`Hall group` | `P 2yb` | `P 2yb`
`Moiety formula` | `C12 H22 O11` | `?`
`Sum formula` | `C12 H22 O11` | `C12 H22 O11`
`Mr` | `342.30` | `342.29`
`Dx,g cm-3` | `1.614` | `1.614`
`Z` | `2` | `2`
`Mu (mm-1)` | `0.145` | `0.145`
`F000` | `364.0` | `364.0`
`F000'` | `364.28` | ``
`h,k,lmax` | `17,20,25` | `17,20,25`
`Nref` | `18613[ 9652]` | `18544`
`Tmin,Tmax` | `` | `0.702,0.746`
`Tmin'` | `` | ``

`Correction method= # Reported T Limits: Tmin=0.702 Tmax=0.746 AbsCorr = MULTI-SCAN` | ``

`Data completeness= 1.92/1.00` | `Theta(max)= 55.852`

`R(reflections)= 0.0226( 18043)` | `wR2(reflections)= 0.0630( 18544)`
`S = 1.080` | `Npar= 224`

    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
    EXPT005_ALERT_1_A  _exptl_crystal_description is missing
                Crystal habit description.
                The following tests will not be performed.
                CRYSR_01
    DIFF003_ALERT_1_A  _diffrn_measurement_device_type is missing
                Diffractometer make and type. Replaces _diffrn_measurement_type.
    PLAT699_ALERT_1_A Missing _exptl_crystal_description Value .......     Please Do !
    Alert level B
    PLAT035_ALERT_1_B _chemical_absolute_configuration Info  Not Given     Please Do !
    PLAT934_ALERT_3_B Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          3 Check
                   -5  0  1,   0 -4  2,   0  0  2,
    Alert level C
    PLAT053_ALERT_1_C Minimum Crystal Dimension Missing (or Error) ...     Please Check
    PLAT054_ALERT_1_C Medium  Crystal Dimension Missing (or Error) ...     Please Check
    PLAT055_ALERT_1_C Maximum Crystal Dimension Missing (or Error) ...     Please Check
    Alert level G
    PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........          2 Note
                  H6AB    H7AB
    PLAT791_ALERT_4_G Model has Chirality at C1         (Sohncke SpGr)          R Verify
    And 8 other PLAT791 Alerts
    PLAT791_ALERT_4_G Model has Chirality at C2         (Sohncke SpGr)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C3         (Sohncke SpGr)          S Verify
    PLAT791_ALERT_4_G Model has Chirality at C4         (Sohncke SpGr)          S Verify
    PLAT791_ALERT_4_G Model has Chirality at C5         (Sohncke SpGr)          R Verify
    PLAT791_ALERT_4_G Model has Chirality at C8         (Sohncke SpGr)          S Verify
    PLAT791_ALERT_4_G Model has Chirality at C9         (Sohncke SpGr)          S Verify
    PLAT791_ALERT_4_G Model has Chirality at C10        (Sohncke SpGr)          S Verify
    PLAT791_ALERT_4_G Model has Chirality at C11        (Sohncke SpGr)          R Verify
    PLAT816_ALERT_5_G Likely Final Refinement with Detwinned Data ....     HKLF 4 Check
    PLAT910_ALERT_3_G Missing FCF Reflection(s) Below Theta(Min)[Deg]=       2.71 Note
                    0  0  1,
    PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         18 Note
    PLAT969_ALERT_5_G The 'Henn et al.' R-Factor-gap value ...........      2.997 Note
                  Predicted wR2: Based on SigI**2  2.10 or SHELX Weight  5.83
    PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          5 Info
    PLAT992_ALERT_5_G Repd & Actual _reflns_number_gt Values Differ by          6 Check
       3 ALERT level A = Most likely a serious problem - resolve or explain
       2 ALERT level B = A potentially serious problem, consider carefully
       3 ALERT level C = Check. Ensure it is not caused by an omission or oversight
      16 ALERT level G = General information/check it is not something unexpected

       7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
       1 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
      11 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.

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_EXPT005_DK_zucker2_0m
    ;
    PROBLEM: _exptl_crystal_description is missing
    RESPONSE: ...
    ;
    _vrf_DIFF003_DK_zucker2_0m
    ;
    PROBLEM: _diffrn_measurement_device_type is missing
    RESPONSE: ...
    ;
    _vrf_PLAT699_DK_zucker2_0m
    ;
    PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !
    RESPONSE: ...
    ;
    _vrf_PLAT035_DK_zucker2_0m
    ;
    PROBLEM: _chemical_absolute_configuration Info  Not Given     Please Do !
    RESPONSE: ...
    ;
    _vrf_PLAT934_DK_zucker2_0m
    ;
    PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          3 Check
    RESPONSE: ...
    ;
    _vrf_PLAT053_DK_zucker2_0m
    ;
    PROBLEM: Minimum Crystal Dimension Missing (or Error) ...     Please Check
    RESPONSE: ...
    ;
    _vrf_PLAT054_DK_zucker2_0m
    ;
    PROBLEM: Medium  Crystal Dimension Missing (or Error) ...     Please Check
    RESPONSE: ...
    ;
    _vrf_PLAT055_DK_zucker2_0m
    ;
    PROBLEM: Maximum Crystal Dimension Missing (or Error) ...     Please Check
    RESPONSE: ...
    ;
    # end Validation Reply Form

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

Datablock DK_zucker2_0m - ellipsoid plot

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