checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0064
Bond precision: C-C = 0.0031 A Wavelength=0.71073
Cell: a=6.2194(2) b=7.6717(2) c=13.7114(5)
alpha=90 beta=101.551(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 640.97(4) 640.97(4)
Space group P 21 P21
Hall group P 2yb ?
Moiety formula C13 H14 N4 O S ?
Sum formula C13 H14 N4 O S C13 H14 N4 O S
Mr 274.35 274.34
Dx,g cm-3 1.421 1.421
Z 2 2
Mu (mm-1) 0.250 0.250
F000 288.0 288.0
F000' 288.34
h,k,lmax 8,9,17 8,9,17
Nref 1568[ 2917] 2712
Tmin,Tmax 0.982,0.993 0.975,0.993
Tmin' 0.975
Correction method= MULTI-SCAN
Data completeness= 1.73/0.93 Theta(max)= 27.480
R(reflections)= 0.0375( 2523) wR2(reflections)= 0.0833( 2712)
S = 1.082 Npar= 172

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

Alert level C PLAT432_ALERT_2_C Short Inter X...Y Contact O19 .. C15 .. 3.00 Ang. PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
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 2712 Count of symmetry unique reflns 1568 Completeness (_total/calc) 172.96% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1144 Fraction of Friedel pairs measured 0.730 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 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 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 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 12/11/2008; check.def file version of 12/11/2008
Datablock 2009src0064 - ellipsoid plot

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