checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008src1016
Bond precision: C-C = 0.0033 A Wavelength=0.71073
Cell: a=7.6668(2) b=10.8424(4) c=12.6410(5)
alpha=79.319(2) beta=73.438(2) gamma=73.223(2)
Temperature: 120 K
Calculated Reported
Volume 958.24(6) 958.24(6)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C13 H14 Cl N2 O2 Si, 0.5(C2 H2 Cl6), Cl ?
Sum formula C14 H15 Cl5 N2 O2 Si C14 H15 Cl5 N2 O2 Si
Mr 448.62 448.62
Dx,g cm-3 1.555 1.555
Z 2 2
Mu (mm-1) 0.830 0.830
F000 456.0 456.0
F000' 457.76
h,k,lmax 9,14,16 9,14,16
Nref 4398 4386
Tmin,Tmax 0.819,0.847
Tmin' 0.633
Correction method= Not given
Data completeness= Ratio = 0.997 Theta(max)= 27.500
R(reflections)= 0.0383( 3655) wR2(reflections)= 0.0992( 4386)
S = 1.025 Npar= 222

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

Alert level A PLAT760_ALERT_1_A CIF Contains no Torsion Angles ................. ? PLAT780_ALERT_1_A Coordinates do not Form a Properly Connected Set ?
Alert level C PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 200 Deg. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C13 H14 Cl N2 O2 Si PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C2 H2 Cl6 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 Cl
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 3 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 15/10/2008; check.def file version of 15/10/2008
Datablock 2008src1016 - ellipsoid plot

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