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checkCIF/PLATON (basic structural check)

Structure factors have been supplied for datablock(s) mo_d8v211043_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.

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Structure factor report

Datablock: mo_d8v211043_0m

Bond precision: C-C = 0.0057 A Wavelength=0.71073

`Cell:`	`a=7.4656(12)`	`b=9.1294(15)`	`c=34.520(6)`
	`alpha=90.960(4)`	`beta=92.040(4)`	`gamma=91.918(4)`
`Temperature:`	`293 K`

	`Calculated`	`Reported`
`Volume`	`2349.6(7)`	`2349.6(7)`
`Space group`	`P -1`	`P -1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C21 H15 N, C10 H2 N4`	`?`
`Sum formula`	`C31 H17 N5`	`C31 H17 N5`
`Mr`	`459.50`	`459.49`
`Dx,g cm-3`	`1.299`	`1.299`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.079`	`0.079`
`F000`	`952.0`	`952.0`
`F000'`	`952.32`
`h,k,lmax`	`8,10,41`	`8,10,41`
`Nref`	`8268`	`8237`
`Tmin,Tmax`	`0.989,0.995`	`0.618,0.746`
`Tmin'`	`0.985`

Correction method= # Reported T Limits: Tmin=0.618 Tmax=0.746 AbsCorr = MULTI-SCAN

Data completeness= 0.996 Theta(max)= 24.999

R(reflections)= 0.0763( 4241) wR2(reflections)= 0.2379( 8237)

S = 1.035 Npar= 650

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
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
PLAT018_ALERT_1_C _diffrn_measured_fraction_theta_max .NE. *_full           ! Check 
PLAT097_ALERT_2_C Large Reported Max.  (Positive) Residual Density       0.54 eA-3  
PLAT241_ALERT_2_C High   'MainMol' Ueq as Compared to Neighbors of        C16 Check 
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds ...............    0.00573 Ang.  
PLAT906_ALERT_3_C Large K Value in the Analysis of Variance ......     12.889 Check 
PLAT911_ALERT_3_C Missing FCF Refl Between Thmin & STh/L=    0.595         30 Report
Alert level G
PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)      0.004 Degree
PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 =          3 Note  
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K)        293 Check 
PLAT200_ALERT_1_G Reported   _diffrn_ambient_temperature ..... (K)        293 Check 
PLAT883_ALERT_1_G No Info/Value for _atom_sites_solution_primary .     Please Do !  
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min).          2 Note  
PLAT913_ALERT_3_G Missing # of Very Strong Reflections in FCF ....          3 Note  
PLAT933_ALERT_2_G Number of OMIT Records in Embedded .res File ...          5 Note  
PLAT941_ALERT_3_G Average HKL Measurement Multiplicity ...........        4.9 Low   
PLAT965_ALERT_2_G The SHELXL WEIGHT Optimisation has not Converged     Please Check 
PLAT978_ALERT_2_G Number C-C Bonds with Positive Residual Density.          0 Info  
   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   7 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

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   6 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

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 13/07/2021; check.def file version of 13/07/2021

Datablock mo_d8v211043_0m - ellipsoid plot

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