checkCIF/PLATON report (publication check)

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

Datablock: I

Bond precision: C-C = 0.0027 A Wavelength=0.71073

`Cell:`	`a=5.1408(8)`	`b=13.2624(12)`	`c=7.6735(11)`
	`alpha=90`	`beta=94.025(15)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`521.88(12)`	`521.88(12)`
`Space group`	`P 21/c`	`P 21/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C10 H6 Cu N4 O4`	`C10 H6 Cu N4 O4`
`Sum formula`	`C10 H6 Cu N4 O4`	`C10 H6 Cu N4 O4`
`Mr`	`309.74`	`309.73`
`Dx,g cm-3`	`1.971`	`1.971`
`Z`	`2`	`2`
`Mu (mm-1)`	`2.111`	`2.110`
`F000`	`310.0`	`310.0`
`F000'`	`310.76`
`h,k,lmax`	`6,17,9`	`6,17,9`
`Nref`	`1201`	`1196`
`Tmin,Tmax`	`0.609,0.713`	`0.545,0.722`
`Tmin'`	`0.504`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.996 Theta(max)= 27.480

R(reflections)= 0.0248( 1068) wR2(reflections)= 0.0720( 1196)

S = 1.073 Npar= 88

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
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Cu     -   N1      ..       5.70 su   
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.10      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   2 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

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

checkCIF publication errors


Alert level A
PUBL006_ALERT_1_A  _publ_requested_journal is missing
            e.g. 'Acta Crystallographica Section C'
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.
   2 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_PUBL006_GLOBAL
;
PROBLEM: _publ_requested_journal is missing
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 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 27/11/2007; check.def file version of 27/11/2007

Datablock I - ellipsoid plot

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