checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 04skc0008p-1
Bond precision: C-C = 0.0041 A Wavelength=0.71073
Cell: a=7.8263(15) b=9.6552(19) c=17.8962(16)
alpha=101.635(10) beta=94.082(11) gamma=92.688(11)
Temperature: 120 K
Calculated Reported
Volume 1318.6(4) 1318.6(4)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C8 H20 N, 0.5(C6 H18 N2), C4 H6 O6, C4 H5 O6, H2 O, Br ?
Sum formula C19 H42 Br N2 O13 C19 H42 Br N2 O13
Mr 586.45 586.46
Dx,g cm-3 1.477 1.477
Z 2 2
Mu (mm-1) 1.624 1.624
F000 618.0 618.0
F000' 617.78
h,k,lmax 10,12,23 10,12,23
Nref 6048 6035
Tmin,Tmax 0.850,0.878 0.854,0.881
Tmin' 0.850
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.998 Theta(max)= 27.480
R(reflections)= 0.0456( 4755) wR2(reflections)= 0.1123( 6035)
S = 1.038 Npar= 337

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

Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.59 PLAT417_ALERT_2_C Short Inter D-H..H-D H32O .. H33O .. 2.10 Ang.
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3 PLAT793_ALERT_4_G Check the Absolute Configuration of C2 ..... S PLAT793_ALERT_4_G Check the Absolute Configuration of C3 ..... S PLAT793_ALERT_4_G Check the Absolute Configuration of C32 ..... R PLAT793_ALERT_4_G Check the Absolute Configuration of C33 ..... R
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 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 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 29/04/2008; check.def file version of 22/04/2008
Datablock 04skc0008p-1 - ellipsoid plot

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