checkCIF () running

checkCIF/PLATON (full publication check)

Structure factors have been supplied for datablock(s) exp_320

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: exp_320

Bond precision: C-C = 0.0041 A Wavelength=0.71073

`Cell:`	`a=14.0157(12)`	`b=7.5461(7)`	`c=16.3901(12)`
	`alpha=90`	`beta=98.882(8)`	`gamma=90`
`Temperature:`	`293 K`

	`Calculated`	`Reported`
`Volume`	`1712.7(3)`	`1712.7(3)`
`Space group`	`P 21/c`	`P 1 21/c 1`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C15 H21 Cr O6`	`C15 H21 Cr O6`
`Sum formula`	`C15 H21 Cr O6`	`C15 H21 Cr O6`
`Mr`	`349.32`	`349.32`
`Dx,g cm-3`	`1.355`	`1.355`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.691`	`0.691`
`F000`	`732.0`	`732.0`
`F000'`	`733.65`
`h,k,lmax`	`17,9,21`	`17,9,21`
`Nref`	`3781`	`3781`
`Tmin,Tmax`	`0.914,0.961`	`0.925,0.991`
`Tmin'`	`0.705`

Correction method= # Reported T Limits: Tmin=0.925 Tmax=0.991 AbsCorr = ANALYTICAL

Data completeness= 1.000 Theta(max)= 27.101

R(reflections)= 0.0481( 2451) wR2(reflections)= 0.1320( 3781)

S = 1.015 Npar= 253

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
PLAT234_ALERT_4_C Large Hirshfeld Difference O6       --C14A     .       0.16 Ang.  
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      6.390 Check 
Alert level G
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         12 Note  
PLAT012_ALERT_1_G No       _shelx_res_checksum Found in CIF ......     Please Check 
PLAT176_ALERT_4_G The CIF-Embedded .res File Contains SADI Records         13 Report
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K)        293 Check 
PLAT200_ALERT_1_G Reported   _diffrn_ambient_temperature ..... (K)        293 Check 
PLAT230_ALERT_2_G Hirshfeld Test Diff for    O5       --C12      .        9.0 s.u.  
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )        23% Note  
PLAT860_ALERT_3_G Number of Least-Squares Restraints .............         13 Note  
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          1 Note  
PLAT955_ALERT_1_G Reported (CIF) and Actual (FCF) Lmax Differ by .          1 Units 
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          3 Info  
PLAT992_ALERT_5_G Repd & Actual _reflns_number_gt Values Differ by          2 Check 
   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   2 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  12 ALERT level G = General information/check it is not something unexpected

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   1 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.
   7 ALERT level A = Data missing that is essential or data in wrong format
   0 ALERT level G = General alerts. Data that may be required is missing

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 level A alerts remain, which you believe to be justified deviations, and you intend to submit this CIF for publication in a journal, you should additionally insert an explanation in your CIF using the Validation Reply Form (VRF) below. This will allow your explanation to be considered as part of the review process.

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_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: ...
;
# 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 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 05/12/2020; check.def file version of 05/12/2020

Datablock exp_320 - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry