HTTP/1.1 200 OK Date: Thu, 14 Dec 2006 13:42:16 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2005slh0424
Bond precision: C-C = 0.0071 A Wavelength=0.71073
Cell: a=25.0178(10) b=8.8338(2) c=16.5583(6)
alpha=90 beta=97.264(2) gamma=90
Calculated Reported
Volume 3630.1(2) 3630.1(2)
Space group C 2/c C2/c
Hall group -C 2yc ?
Moiety formula C40 H28 I2 N8 Ni ?
Sum formula C40 H28 I2 N8 Ni C40 H28 I2 N8 Ni
Mr 933.19 933.21
Dx,g cm-3 1.707 1.708
Z 4 4
Mu (mm-1) 2.277 2.277
F000 1832.0 1832.0
F000' 1830.04
h,k,lmax 32,11,21 32,11,21
Nref 4185 4173
Tmin,Tmax 0.849,0.955 0.659,0.956
Tmin' 0.634
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.997 Theta(max)= 27.500
R(reflections)= 0.0416( 3603) wR2(reflections)= 0.1101( 4173)
S = 1.042 Npar= 233

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

Alert level B PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 2.17 Sigma
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.02 Ratio PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) I1 - Ni1 .. 9.40 su PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 40.00 A**3
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 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 0 ALERT type 3 Indicator that the structure quality may be low 1 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 14/11/2006; check.def file version of 13/11/2006
Datablock 2005slh0424 - ellipsoid plot

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