HTTP/1.1 200 OK Date: Fri, 21 Oct 2005 14:13:20 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: 99scw127a
Bond precision: C-C = 0.0045 A Wavelength=0.71073
Cell: a=8.451(2) b=11.797(2) c=14.488(3)
alpha=104.81(3) beta=103.71(3) gamma=98.48(3)
Calculated Reported
Volume 1322.9(6) 1322.9(5)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C12 H12 N4 O3 S ?
Sum formula C12 H12 N4 O3 S C12 H12 N4 O3 S
Mr 292.33 292.32
Dx,g cm-3 1.468 1.468
Z 4 4
Mu (mm-1) 0.258 0.258
F000 608.0 608.0
F000' 608.75
h,k,lmax 10,14,17 9,13,17
Nref 4655 4612
Tmin,Tmax 0.950,0.950 0.950,0.950
Tmin' 0.950
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.99 Theta(max)= 25.02
R(reflections)= 0.0471( 2969) wR2(reflections)= 0.1255( 4612)
S = 0.970 Npar= 457

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 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature . 293 K PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT350_ALERT_3_C Short C-H Bond (0.96A) C21 - H21B ... 0.84 Ang. PLAT350_ALERT_3_C Short C-H Bond (0.96A) C210 - H210 ... 0.84 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C12 H12 N4 O3 S
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 5 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 3 ALERT type 3 Indicator that the structure quality may be low 1 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 99scw127a - ellipsoid plot

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