checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008src1281
Bond precision: C-C = 0.0069 A Wavelength=0.71073
Cell: a=8.1593(4) b=15.4230(8) c=22.8878(9)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 2880.2(2) 2880.2(2)
Space group P 21 21 21 P212121
Hall group P 2ac 2ab ?
Moiety formula C15 H17 N3 O2 S ?
Sum formula C15 H17 N3 O2 S C15 H17 N3 O2 S
Mr 303.39 303.38
Dx,g cm-3 1.399 1.399
Z 8 8
Mu (mm-1) 0.233 0.233
F000 1280.0 1280.0
F000' 1281.47
h,k,lmax 10,20,29 10,19,29
Nref 3732[ 6614] 6589
Tmin,Tmax 0.959,0.977 0.955,0.977
Tmin' 0.954
Correction method= MULTI-SCAN
Data completeness= 1.77/1.00 Theta(max)= 27.480
R(reflections)= 0.0724( 3659) wR2(reflections)= 0.1584( 6589)
S = 0.990 Npar= 379

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

Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.155 PLAT020_ALERT_3_C The value of Rint is greater than 0.12 ......... 0.16 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT234_ALERT_4_C Large Hirshfeld Difference C15 -- C16 .. 0.10 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C28 -- C29 .. 0.10 Ang.
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 6589 Count of symmetry unique reflns 3732 Completeness (_total/calc) 176.55% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2857 Fraction of Friedel pairs measured 0.766 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 6 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 0 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 3 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 12/11/2008; check.def file version of 12/11/2008
Datablock 2008src1281 - ellipsoid plot

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