checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008src0909
Bond precision: C-C = 0.0063 A Wavelength=0.71073
Cell: a=7.6666(4) b=18.2992(14) c=8.9265(5)
alpha=90 beta=114.370(4) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1140.74(13) 1140.74(12)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C16 H24 Cl2 N2 O3 Si2, 2(Cl) ?
Sum formula C16 H24 Cl4 N2 O3 Si2 C16 H24 Cl4 N2 O3 Si2
Mr 490.35 490.35
Dx,g cm-3 1.428 1.428
Z 2 2
Mu (mm-1) 0.643 0.643
F000 508.0 508.0
F000' 509.65
h,k,lmax 9,23,11 9,23,11
Nref 2610 2606
Tmin,Tmax 0.898,0.956 0.877,0.956
Tmin' 0.874
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.998 Theta(max)= 27.480
R(reflections)= 0.0631( 1824) wR2(reflections)= 0.1604( 2606)
S = 1.065 Npar= 124

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

Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 1.332 Test value = 1.275 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.43 PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 1.33 e/A** PLAT301_ALERT_3_C Main Residue Disorder ......................... 4.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 6 PLAT779_ALERT_4_C Suspect or Irrelevant (Bond) Angle in CIF ...... 10.80 Deg. O1 -SI1 -O1 3.867 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C16 H24 Cl2 N2 O3 Si2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 2 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 2008src0909 - ellipsoid plot

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