checkCIF/PLATON report (publication check)

No syntax errors found.                               CIF dictionary
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Datablock: shelxl

Bond precision: C-C = 0.0169 A Wavelength=0.71073

`Cell:`	`a=14.5097(12)`	`b=11.2876(9)`	`c=15.0910(15)`
	`alpha=90`	`beta=106.896(4)`	`gamma=90`
`Temperature:`	`130 K`

	`Calculated`	`Reported`
`Volume`	`2364.9(4)`	`2364.9(4)`
`Space group`	`P 21/c`	`P 21/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C23 H22 B N7 O2 Os`	`C23 H22 B N7 O2 Os`
`Sum formula`	`C23 H22 B N7 O2 Os`	`C23 H22 B N7 O2 Os`
`Mr`	`629.52`	`629.52`
`Dx,g cm-3`	`1.768`	`1.768`
`Z`	`4`	`4`
`Mu (mm-1)`	`5.427`	`5.427`
`F000`	`1224.0`	`1224.0`
`F000'`	`1219.65`
`h,k,lmax`	`19,15,20`	`18,14,19`
`Nref`	`5819`	`5050`
`Tmin,Tmax`	`0.371,0.581`	`0.380,0.580`
`Tmin'`	`0.343`

Correction method= MULTI-SCAN

Data completeness= 0.868 Theta(max)= 28.220

R(reflections)= 0.0512( 2497) wR2(reflections)= 0.1197( 5050)

S = 0.909 Npar= 307

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 B
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95      
Alert level C
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         49 Perc.
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C2     
PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...         17      
PLAT234_ALERT_4_C Large Hirshfeld Difference Os1    --  N1      ..       0.11  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference O2     --  C11     ..       0.14  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference N2     --  C1      ..       0.14  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C4     --  C5      ..       0.15  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C8     --  C9      ..       0.16  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C10    --  C11     ..       0.13  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C12    --  C13     ..       0.16  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C12    --  C17     ..       0.16  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C13    --  C14     ..       0.17  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C22    --  C23     ..       0.16  Ang.
Alert level G
PLAT793_ALERT_4_G The Model has Chirality at C10     (Verify) ....          S      
PLAT793_ALERT_4_G The Model has Chirality at C11     (Verify) ....          S      
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 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
  12 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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 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 12/11/2008; check.def file version of 12/11/2008

Datablock shelxl - ellipsoid plot

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