checkCIF/PLATON report (basic structural check)

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

Datablock: 2005src1438

Bond precision: C-C = 0.0032 A Wavelength=0.71073

`Cell:`	`a=12.1544(3)`	`b=19.3432(5)`	`c=20.2595(3)`
	`alpha=90`	`beta=104.435(1)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`4612.74(18)`	`4612.74(18)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C32 H12 B F24, C13 H15 Fe O3`	`?`
`Sum formula`	`C45 H27 B F24 Fe O3`	`C45 H27 B F24 Fe O3`
`Mr`	`1138.33`	`1138.33`
`Dx,g cm-3`	`1.639`	`1.639`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.465`	`0.465`
`F000`	`2272.0`	`2272.0`
`F000'`	`2275.49`
`h,k,lmax`	`15,25,26`	`15,25,26`
`Nref`	`10575`	`10558`
`Tmin,Tmax`	`0.915,0.991`	`0.905,0.991`
`Tmin'`	`0.903`

Correction method= MULTI-SCAN

Data completeness= 0.998 Theta(max)= 27.480

R(reflections)= 0.0483( 8351) wR2(reflections)= 0.1150( 10558)

S = 1.027 Npar= 701

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
PLAT213_ALERT_2_B Atom F53A            has ADP max/min Ratio .....       4.70 prola
PLAT213_ALERT_2_B Atom F52B            has ADP max/min Ratio .....       4.30 prola
PLAT220_ALERT_2_B Large Non-Solvent    F     Ueq(max)/Ueq(min) ...       4.01 Ratio
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C58     
Alert level C
PLAT213_ALERT_2_C Atom F54             has ADP max/min Ratio .....       4.00 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.45 Ratio
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    --  C11     ..       6.50 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    --  C12     ..       6.93 su   
PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X)  Fe1    --  C13     ..       9.32 su   
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C48     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C57     
Alert level G
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.       5.55      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................       4.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        793      
   0 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  12 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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 2005src1438 - ellipsoid plot

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