checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 2008lsh067
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=9.6365(3) b=15.3873(5) c=4.5670(1)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 677.19(3) 677.19(3)
Space group P 21 21 2 P21212
Hall group P 2 2ab ?
Moiety formula C13 H10 I2 N2 O ?
Sum formula C13 H10 I2 N2 O C13 H10 I2 N2 O
Mr 464.03 464.03
Dx,g cm-3 2.276 2.276
Z 2 2
Mu (mm-1) 4.633 4.633
F000 432.0 432.0
F000' 430.25
h,k,lmax 12,19,5 12,19,5
Nref 938[ 1550] 1537
Tmin,Tmax 0.647,0.757 0.205,0.768
Tmin' 0.098
Correction method= MULTI-SCAN
Data completeness= 1.64/0.99 Theta(max)= 27.490
R(reflections)= 0.0175( 1520) wR2(reflections)= 0.0401( 1537)
S = 1.084 Npar= 88

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

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 27.49 From the CIF: _reflns_number_total 1537 Count of symmetry unique reflns 938 Completeness (_total/calc) 163.86% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 599 Fraction of Friedel pairs measured 0.639 Are heavy atom types Z>Si present yes PLAT062_ALERT_4_G Rescale T(min) & T(max) by ..................... 0.99
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 0 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 0 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 0 ALERT type 3 Indicator that the structure quality may be low 2 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 25/02/2009; check.def file version of 25/02/2009
Datablock 2008lsh067 - ellipsoid plot

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