HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 11:25:27 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: dw9810
Bond precision: C-C = 0.0072 A Wavelength=0.71069
Cell: a=9.725(3) b=14.576(4) c=8.545(4)
alpha=93.58(3) beta=90.85(4) gamma=103.34(2)
Calculated Reported
Volume 1175.8(7) 1175.8(7)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C21 H18 As2 N4 S4 ?
Sum formula C21 H18 As2 N4 S4 C21 H18 As2 N4 S4
Mr 604.51 604.47
Dx,g cm-3 1.707 1.707
Z 2 2
Mu (mm-1) 3.215 3.215
F000 604.0 604.0
F000' 605.30
h,k,lmax 12,18,11 12,18,11
Nref 5419 5345
Tmin,Tmax 0.467,0.617 0.445,0.644
Tmin' 0.385
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.99 Theta(max)= 27.54
R(reflections)= 0.0458( 3888) wR2(reflections)= 0.1027( 5345)
S = 1.016 Npar= 280

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

Alert level C ABSTY02_ALERT_1_C An _exptl_absorpt_correction_type has been given without a literature citation. This should be contained in the _exptl_absorpt_process_details field. Absorption correction given as multi-scan WEIGH01_ALERT_1_C Extra text has been found in the _refine_ls_weighting_scheme field. This should be in the _refine_ls_weighting_details field. Weighting scheme given as calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+0.0000 Weighting scheme identified as calc PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.96 PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced .......... ? PLAT156_ALERT_4_C Axial System Input Cell not Standard ........... ? PLAT322_ALERT_2_C Check Hybridisation of As1 in Main Residue . ? PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 3 ALERT type 4 Improvement, methodology, query or suggestion

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 12/04/2005; check.def file version of 22/03/2005
Datablock dw9810 - ellipsoid plot

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