HTTP/1.1 200 OK Date: Thu, 14 Dec 2006 16:48:53 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: 2005slh0408
Bond precision: C-C = 0.0039 A Wavelength=0.71073
Cell: a=15.2671(3) b=14.7379(2) c=10.5379(3)
alpha=90 beta=95.004(1) gamma=90
Calculated Reported
Volume 2362.04(9) 2362.04(9)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C36 H48 Hg2 O8 P4 S8 ?
Sum formula C36 H48 Hg2 O8 P4 S8 C36 H48 Hg2 O8 P4 S8
Mr 1390.36 1390.28
Dx,g cm-3 1.955 1.955
Z 2 2
Mu (mm-1) 7.028 7.028
F000 1352.0 1352.0
F000' 1346.00
h,k,lmax 19,19,13 19,19,13
Nref 5416 5402
Tmin,Tmax 0.294,0.531 0.273,0.570
Tmin' 0.179
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.997 Theta(max)= 27.500
R(reflections)= 0.0207( 5077) wR2(reflections)= 0.0446( 5402)
S = 1.054 Npar= 267

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

Alert level A PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level B PLAT232_ALERT_2_B Hirshfeld Test Diff (M-X) Hg1 - S3 .. 13.28 su
Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.93 PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Hg1 - S2 .. 7.46 su
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 0.931 Tmax scaled 0.531 Tmin scaled 0.254
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 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 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 2005slh0408 - ellipsoid plot

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