checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0117
Bond precision: C-C = 0.0057 A Wavelength=0.71073
Cell: a=29.6827(6) b=10.1604(2) c=20.2114(4)
alpha=90 beta=91.337(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 6093.9(2) 6093.9(2)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C36 H30 N P2, I ?
Sum formula C36 H30 I N P2 C36 H30 I N P2
Mr 665.45 665.45
Dx,g cm-3 1.451 1.451
Z 8 8
Mu (mm-1) 1.182 1.182
F000 2688.0 2688.0
F000' 2686.60
h,k,lmax 38,13,26 38,13,26
Nref 13967 13900
Tmin,Tmax 0.868,0.943 0.815,0.943
Tmin' 0.808
Correction method= MULTI-SCAN
Data completeness= 0.995 Theta(max)= 27.480
R(reflections)= 0.0483( 11771) wR2(reflections)= 0.1045( 13900)
S = 1.111 Npar= 721

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

Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT unusually Large. 23.14
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 0 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 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 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 09/04/2009; check.def file version of 08/04/2009
Datablock 2009src0117 - ellipsoid plot

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