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checkCIF/PLATON (basic structural check)

Structure factors have been supplied for datablock(s) 2018ncs0304a

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.

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Structure factor report

Datablock: 2018ncs0304a

Bond precision: C-C = 0.0134 A Wavelength=1.54184

`Cell:`	`a=9.1341(3)`	`b=9.2310(3)`	`c=16.4226(5)`
	`alpha=78.730(3)`	`beta=86.795(2)`	`gamma=71.093(3)`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`1284.69(8)`	`1284.69(8)`
`Space group`	`P -1`	`P -1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C20 H14 Au Cl2 F3 N3, Au Cl4 [+ solvent]`	`2(Au0.5 Cl2), C20 H14 Au Cl2 F3 N3`
`Sum formula`	`C20 H14 Au2 Cl6 F3 N3 [+ solvent]`	`C20 H14 Au2 Cl6 F3 N3`
`Mr`	`959.98`	`959.97`
`Dx,g cm-3`	`2.482`	`2.482`
`Z`	`2`	`2`
`Mu (mm-1)`	`27.253`	`27.253`
`F000`	`884.0`	`884.0`
`F000'`	`872.65`
`h,k,lmax`	`10,11,19`	`10,10,19`
`Nref`	`4683`	`4640`
`Tmin,Tmax`	`0.311,0.441`	`0.125,1.000`
`Tmin'`	`0.223`

Correction method= # Reported T Limits: Tmin=0.125 Tmax=1.000 AbsCorr = MULTI-SCAN

Data completeness= 0.991 Theta(max)= 68.244

R(reflections)= 0.0504( 4211) wR2(reflections)= 0.1431( 4640)

S = 1.058 Npar= 310

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

PLAT342_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.01337 Ang.  

PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl04     ..N00D             3.15 Ang.  

PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......      2.099 Check 

PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.600         29 Report

PLAT973_ALERT_2_C Check Calcd Positive Resid. Density on      Au01       1.07 eA-3  

PLAT978_ALERT_2_C Number C-C Bonds with Positive Residual Density.          0 Info  

Alert level G

PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check

PLAT072_ALERT_2_G SHELXL First  Parameter in WGHT  Unusually Large       0.11 Report

PLAT242_ALERT_2_G Low    'MainMol' Ueq as Compared to Neighbors of       C00N Check 

PLAT434_ALERT_2_G Short Inter HL..HL Contact Cl05     ..Cl09             3.36 Ang.  

PLAT605_ALERT_4_G Largest Solvent Accessible VOID in the Structure         83 A**3  

PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels ..........         49 Note  

PLAT794_ALERT_5_G Tentative Bond Valency for Au01      (III)     .       2.93 Info  

And 2 other PLAT794 Alerts

PLAT794_ALERT_5_G Tentative Bond Valency for Au02      (III)     .       3.20 Info  

PLAT794_ALERT_5_G Tentative Bond Valency for Au03      (III)     .       3.00 Info  

PLAT868_ALERT_4_G ALERTS Due to the Use of _smtbx_masks Suppressed          ! Info 

PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600          3 Note  

   0 ALERT level A = Most likely a serious problem - resolve or explain

   0 ALERT level B = A potentially serious problem, consider carefully

   6 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



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

   6 ALERT type 2 Indicator that the structure model may be wrong or deficient

   3 ALERT type 3 Indicator that the structure quality may be low

   4 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.

PLATON version of 23/04/2018; check.def file version of 23/04/2018

Datablock 2018ncs0304a - ellipsoid plot

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