# checkCIF/PLATON report (publication check)

    No syntax errors found.                               CIF dictionary
    Please wait while processing ....                     Interpreting this report

Datablock: shelxl

`Bond precision:` | `O- C = 0.0400 A` | `Wavelength=0.71073`

`Cell:` | `a=10.356(5)` | `b=12.199(9)` | `c=19.104(14)`
| `alpha=88.72(2)` | `beta=86.41(2)` | `gamma=69.02(2)`

`` | `Calculated` | `Reported`
`Volume` | `2249(3)` | `2249(3)`
`Space group` | `P -1` | `P -1`
`Hall group` | `-P 1` | `?`
`Moiety formula` | `C38 H48 Fe2 O2 S6 Si4` | `?`
`Sum formula` | `C38 H48 Fe2 O2 S6 Si4` | `C19 H24 FE O S3 SI2`
`Mr` | `953.24` | `476.59`
`Dx,g cm-3` | `1.408` | `1.408`
`Z` | `2` | `4`
`Mu (mm-1)` | `1.062` | `1.062`
`F000` | `992.0` | `992.0`
`F000'` | `995.72` | ``
`h,k,lmax` | `10,12,19` | `10,12,19`
`Nref` | `5001` | `4370`
`Tmin,Tmax` | `0.805,0.928` | `0.770,0.929`
`Tmin'` | `0.759` | ``

`Correction method= 'MULTI-SCAN'` | ``

`Data completeness= Ratio = 0.874` | `Theta(max)= 21.240`

`R(reflections)= 0.1907( 1818)` | `wR2(reflections)= 0.4858( 4370)`

`S = 1.024` | `Npar= 433`

    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
    RFACR01_ALERT_3_A  The value of the weighted R factor is > 0.45
                Weighted R factor given   0.486
    THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
                Calculated sin(theta_max)/wavelength =    0.5097
    PLAT023_ALERT_3_A Resolution (too) Low [sin(th)/Lambda < 0.6].....      21.24 Deg.
    PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      21.24 Deg.
    PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.87
    PLAT084_ALERT_2_A High R2 Value ..................................       0.49
    Alert level B
    REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
               From the CIF: _diffrn_reflns_theta_max           21.24
               From the CIF: _diffrn_reflns_theta_full          21.24
               From the CIF: _reflns_number_total               4370
               TEST2: Reflns within _diffrn_reflns_theta_max
               Count of symmetry unique reflns         5001
               Completeness (_total/calc)             87.38%
    RFACG01_ALERT_3_B  The value of the R factor is > 0.15
                R factor given   0.191
    RINTA01_ALERT_3_B  The value of Rint is greater than 0.15
                Rint given   0.191
    PLAT020_ALERT_3_B The value of Rint is greater than 0.10 .........       0.19
    PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.87
    PLAT082_ALERT_2_B High R1 Value ..................................       0.19
    PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C23
    PLAT241_ALERT_2_B Check High      Ueq as Compared to Neighbors for        C25
    PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C24
    PLAT412_ALERT_2_B Short Intra XH3 .. XHn     H23    ..  H35A    ..       1.74 Ang.
    Alert level C
    PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         42 Perc.
    PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
    PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio
    PLAT048_ALERT_1_C MoietyFormula Not Given ........................          ?
    PLAT125_ALERT_4_C No _symmetry_space_group_name_Hall Given .......          ?
    PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C7
    PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C12
    PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C31
    PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Si1
    PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C13
    PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C22
    PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C26
    PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C32
       6 ALERT level A = In general: serious problem
      10 ALERT level B = Potentially serious problem
      13 ALERT level C = Check and explain
       0 ALERT level G = General alerts; check

       3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
      14 ALERT type 2 Indicator that the structure model may be wrong or deficient
      11 ALERT type 3 Indicator that the structure quality may be low
       1 ALERT type 4 Improvement, methodology, query or suggestion
       0 ALERT type 5 Informative message, check

checkCIF publication errors

    Alert level A
    PUBL004_ALERT_1_A  The contact author's name and address are missing,
                _publ_contact_author_name and _publ_contact_author_address.
    PUBL005_ALERT_1_A  _publ_contact_author_email, _publ_contact_author_fax and
                _publ_contact_author_phone are all missing.
                At least one of these should be present.
    PUBL006_ALERT_1_A  _publ_requested_journal is missing
                e.g. 'Acta Crystallographica Section C'
    PUBL008_ALERT_1_A  _publ_section_title is missing. Title of paper.
    PUBL009_ALERT_1_A  _publ_author_name is missing. List of author(s) name(s).
    PUBL010_ALERT_1_A  _publ_author_address is missing. Author(s) address(es).
    PUBL012_ALERT_1_A  _publ_section_abstract is missing.
                Abstract of paper in English.
    Alert level G
    PUBL013_ALERT_1_G The _publ_section_comment (discussion of study) is
                missing. This is required for a full paper submission (but is
                optional for an electronic paper).
    PUBL017_ALERT_1_G The _publ_section_references section is missing or
                empty.
       7 ALERT level A = Data missing that is essential or data in wrong format
       2 ALERT level G = General alerts. Data that may be required is missing

Publication of your CIF You should always 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 the submission requirements of the journal and these should be commented upon in the discussion or experimental section of a paper - after all, they might represent an interesting feature. If level A alerts remain, which you believe to be justified deviations, and you intend to submit this CIF for publication in Acta Crystallographica Section C or Section E, you should additionally insert an explanation in your CIF using the Validation Reply Form (VRF) below. Your explanation will be considered as part of the review process. If you intend to submit to another section of Acta Crystallographica or Journal of Applied Crystallography or Journal of Synchrotron Radiation, you should make sure that at least a basic structural check is run on the final version of your CIF prior to submission.

    # start Validation Reply Form
    _vrf_PUBL004_GLOBAL
    ;
    PROBLEM: The contact author's name and address are missing,
    RESPONSE: ...
    ;
    _vrf_PUBL005_GLOBAL
    ;
    PROBLEM: _publ_contact_author_email, _publ_contact_author_fax and
    RESPONSE: ...
    ;
    _vrf_PUBL006_GLOBAL
    ;
    PROBLEM: _publ_requested_journal is missing
    RESPONSE: ...
    ;
    _vrf_PUBL008_GLOBAL
    ;
    PROBLEM: _publ_section_title is missing. Title of paper.
    RESPONSE: ...
    ;
    _vrf_PUBL009_GLOBAL
    ;
    PROBLEM: _publ_author_name is missing. List of author(s) name(s).
    RESPONSE: ...
    ;
    _vrf_PUBL010_GLOBAL
    ;
    PROBLEM: _publ_author_address is missing. Author(s) address(es).
    RESPONSE: ...
    ;
    _vrf_PUBL012_GLOBAL
    ;
    PROBLEM: _publ_section_abstract is missing.
    RESPONSE: ...
    ;
    _vrf_RFACR01_shelxl
    ;
    PROBLEM: The value of the weighted R factor is > 0.45
    RESPONSE: ...
    ;
    _vrf_THETM01_shelxl
    ;
    PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
    RESPONSE: ...
    ;
    _vrf_PLAT023_shelxl
    ;
    PROBLEM: Resolution (too) Low [sin(th)/Lambda < 0.6].....      21.24 Deg.
    RESPONSE: ...
    ;
    _vrf_PLAT027_shelxl
    ;
    PROBLEM: _diffrn_reflns_theta_full (too) Low ............      21.24 Deg.
    RESPONSE: ...
    ;
    _vrf_PLAT029_shelxl
    ;
    PROBLEM: _diffrn_measured_fraction_theta_full Low .......       0.87
    RESPONSE: ...
    ;
    _vrf_PLAT084_shelxl
    ;
    PROBLEM: High R2 Value ..................................       0.49
    RESPONSE: ...
    ;
    # end Validation Reply Form

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 09/07/2006; check.def file version of 27/06/2006

Datablock shelxl - ellipsoid plot

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