checkCIF/PLATON report (basic structural check)

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

Datablock: s92

Bond precision: C-C = 0.0105 A Wavelength=0.71073

`Cell:`	`a=11.5628(5)`	`b=12.1797(5)`	`c=14.6529(8)`
	`alpha=80.292(2)`	`beta=72.282(2)`	`gamma=81.472(2)`
`Temperature:`	`150 K`

	`Calculated`	`Reported`
`Volume`	`1927.19(16)`	`1927.19(16)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C23 H19 Fe N3 O2`	`?`
`Sum formula`	`C23 H19 Fe N3 O2`	`C23 H19 Fe N3 O2`
`Mr`	`425.26`	`425.26`
`Dx,g cm-3`	`1.466`	`1.466`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.807`	`0.807`
`F000`	`880.0`	`880.0`
`F000'`	`881.67`
`h,k,lmax`	`13,14,17`	`13,14,17`
`Nref`	`6827`	`6791`
`Tmin,Tmax`	`0.953,0.960`	`0.946,0.961`
`Tmin'`	`0.945`

Correction method= EMPIRICAL

Data completeness= 0.995 Theta(max)= 25.030

R(reflections)= 0.0664( 2824) wR2(reflections)= 0.1567( 6791)

S = 0.907 Npar= 523

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
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.164
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         42 Perc.
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C5     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C44     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Fe1     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C42     
PLAT331_ALERT_2_C Small Average Phenyl   C-C Dist. C42    -C47           1.36 Ang. 
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         11      
PLAT420_ALERT_2_C D-H Without Acceptor       N6     -   H6     ...          ?      
PLAT234_ALERT_4_C Large Hirshfeld Difference C4     --  C5      ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C21    --  C22     ..       0.16 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C25    --  C26     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C45    --  C46     ..       0.16 Ang. 
Alert level G
PLAT154_ALERT_1_G The su's on the Cell Angles are Equal  (x 10000)        200 Deg. 
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   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
   0 ALERT type 5 Informative message, check

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, 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 13/08/2009; check.def file version of 12/08/2009

Datablock s92 - ellipsoid plot

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