checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 03src0204
Bond precision: C-C = 0.0051 A Wavelength=0.71073
Cell: a=21.0514(3) b=7.0276(1) c=24.2942(3)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 3594.10(8) 3594.10(8)
Space group P b c a Pbca
Hall group -P 2ac 2ab -P 2ac 2ab
Moiety formula C7 H10 N2 O2 S, C6 F4 I2 ?
Sum formula C13 H10 F4 I2 N2 O2 S C13 H10 F4 I2 N2 O2 S
Mr 588.10 588.09
Dx,g cm-3 2.174 2.174
Z 8 8
Mu (mm-1) 3.663 3.663
F000 2208.0 2208.0
F000' 2202.58
h,k,lmax 27,9,31 27,9,31
Nref 4119 4114
Tmin,Tmax 0.458,0.557 0.322,0.592
Tmin' 0.229
Correction method= MULTI-SCAN
Data completeness= 0.999 Theta(max)= 27.490
R(reflections)= 0.0322( 3747) wR2(reflections)= 0.0785( 4114)
S = 1.083 Npar= 220

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

Alert level A PLAT431_ALERT_2_A Short Inter HL..A Contact I1 .. S1 .. 3.22 Ang. PLAT431_ALERT_2_A Short Inter HL..A Contact I2 .. S1 .. 3.22 Ang.
Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.29 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.04 Ratio PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C7 H10 N2 O2 S
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 7.71
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 13/08/2009; check.def file version of 12/08/2009
Datablock 03src0204 - ellipsoid plot

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