checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0886
Bond precision: O- B = 0.0024 A Wavelength=0.71073
Cell: a=8.1239(5) b=9.4947(5) c=9.9342(4)
alpha=106.587(3) beta=91.279(3) gamma=96.031(3)
Temperature: 120 K
Calculated Reported
Volume 729.21(7) 729.21(7)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula B5 H4 O10, C6 H11 N2 ?
Sum formula C6 H15 B5 N2 O10 C6 H15 B5 N2 O10
Mr 329.25 329.25
Dx,g cm-3 1.500 1.500
Z 2 2
Mu (mm-1) 0.130 0.130
F000 340.0 340.0
F000' 340.23
h,k,lmax 10,12,12 10,12,12
Nref 3353 3347
Tmin,Tmax 0.951,0.990 0.935,0.990
Tmin' 0.935
Correction method= MULTI-SCAN
Data completeness= 0.998 Theta(max)= 27.480
R(reflections)= 0.0549( 2603) wR2(reflections)= 0.1578( 3347)
S = 1.058 Npar= 271

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level C PLAT214_ALERT_2_C Atom C1B (Anion/Solvent) ADP max/min Ratio 4.10 prola PLAT221_ALERT_2_C Large Solvent/Anion C Ueq(max)/Ueq(min) ... 3.65 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.56 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.45 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C1B
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 24 PLAT154_ALERT_1_G The su's on the Cell Angles are Equal (x 10000) 300 Deg. PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ................... 50.00 Perc. PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 14 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 1 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 2009src0886 - ellipsoid plot

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