checkCIF/PLATON report (basic structural check)

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

Datablock: 04src0562

Bond precision: C-C = 0.0054 A Wavelength=0.71073

`Cell:`	`a=8.2970(12)`	`b=7.898(3)`	`c=24.122(4)`
	`alpha=90`	`beta=92.36(2)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`1579.4(7)`	`1579.4(7)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C19 H25 B`	`?`
`Sum formula`	`C19 H25 B`	`C38 H50 B2`
`Mr`	`264.20`	`528.40`
`Dx,g cm-3`	`1.111`	`1.111`
`Z`	`4`	`2`
`Mu (mm-1)`	`0.061`	`0.061`
`F000`	`576.0`	`576.0`
`F000'`	`576.18`
`h,k,lmax`	`10,10,31`	`10,10,30`
`Nref`	`3626`	`3439`
`Tmin,Tmax`	`0.996,0.999`	`0.995,0.999`
`Tmin'`	`0.995`

Correction method= MULTI-SCAN

Data completeness= 0.948 Theta(max)= 27.480

R(reflections)= 0.1406( 1706) wR2(reflections)= 0.1918( 3439)

S = 1.076 Npar= 189

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
RINTA01_ALERT_3_B  The value of Rint is greater than 0.18
            Rint given   0.194
PLAT020_ALERT_3_B The value of Rint is greater than 0.12 .........       0.19      
PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low .......       0.95      
Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.48
           From the CIF: _diffrn_reflns_theta_full          27.48
           From the CIF: _reflns_number_total               3439
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         3626
           Completeness (_total/calc)             94.84%
RFACG01_ALERT_3_C  The value of the R factor is > 0.10
            R factor given   0.141
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.95      
PLAT082_ALERT_2_C High R1 Value ..................................       0.14      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
   0 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   2 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
   7 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

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 04src0562 - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry