HTTP/1.1 200 OK Date: Fri, 21 Oct 2005 14:28:05 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: 99scw105
Bond precision: C-C = 0.0033 A Wavelength=0.71073
Cell: a=8.422(2) b=11.734(2) c=14.333(3)
alpha=104.74(3) beta=103.07(3) gamma=99.03(3)
Calculated Reported
Volume 1299.3(6) 1299.3(5)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C12 H12 N4 O3 S, C12 H10 N4 O3 S ?
Sum formula C24 H22 N8 O6 S2 C12 H12 N4 O3 S
Mr 582.64 292.32
Dx,g cm-3 1.489 1.494
Z 2 4
Mu (mm-1) 0.263 0.263
F000 604.0 608.0
F000' 604.75
h,k,lmax 10,13,17 10,13,17
Nref 4561 4550
Tmin,Tmax 0.900,0.900 0.900,0.900
Tmin' 0.900
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 1.00 Theta(max)= 25.01
R(reflections)= 0.0422( 3709) wR2(reflections)= 0.1162( 4550)
S = 1.036 Npar= 449

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

Alert level B PLAT350_ALERT_3_B Short C-H Bond (0.96A) C21 - H21B ... 0.71 Ang.
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^)+(0.0619P)^2^+0.6347 Weighting scheme identified as calc PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.38 Ratio PLAT320_ALERT_2_C Check Hybridisation of C21 in Main Residue . ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C12 H10 N4 O3 S
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C12 H12 N4 O3 S1 Atom count from the _atom_site data: C12 H11 N4 O3 S1 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C12 H12 N4 O3 S TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 48.00 48.00 0.00 H 48.00 44.00 4.00 N 16.00 16.00 0.00 O 12.00 12.00 0.00 S 4.00 4.00 0.00
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 9 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 2 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 99scw105 - ellipsoid plot

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