checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009sjc0001
Bond precision: C-C = 0.0016 A Wavelength=0.71073
Cell: a=3.7477(1) b=10.0209(3) c=12.8933(3)
alpha=90 beta=91.718(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 483.99(2) 483.99(2)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C12 H6 N4 ?
Sum formula C12 H6 N4 C12 H6 N4
Mr 206.21 206.21
Dx,g cm-3 1.415 1.415
Z 2 2
Mu (mm-1) 0.091 0.091
F000 212.0 212.0
F000' 212.07
h,k,lmax 4,13,16 4,13,16
Nref 1106 1106
Tmin,Tmax 0.996,0.998 0.956,0.998
Tmin' 0.956
Correction method= MULTI-SCAN
Data completeness= 1.000 Theta(max)= 27.490
R(reflections)= 0.0583( 1025) wR2(reflections)= 0.1361( 1106)
S = 1.098 Npar= 74

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

Alert level C DIFMN02_ALERT_2_C The minimum difference density is < -0.1*ZMAX*0.75 _refine_diff_density_min given = -0.528 Test value = -0.525 DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. SHFSU01_ALERT_2_C The absolute value of parameter shift to su ratio > 0.05 Absolute value of the parameter shift to su ratio given 0.058 Additional refinement cycles may be required. PLAT080_ALERT_2_C Maximum Shift/Error ............................ 0.06 PLAT230_ALERT_2_C Hirshfeld Test Diff for C5 -- C6 .. 5.07 su PLAT371_ALERT_2_C Long C(sp2)-C(sp1) Bond C5 - C6 ... 1.45 Ang. PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 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 0 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 2009sjc0001 - ellipsoid plot

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