checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0080 A Wavelength=0.71073
Cell: a=5.9865(2) b=11.5083(4) c=9.1055(3)
alpha=90 beta=98.287(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 620.77(4) 620.77(4)
Space group P 21/n P2(1)/n
Hall group -P 2yn -P 2yn
Moiety formula C3 H8 Br N Pd C3 H8 Br N Pd
Sum formula C3 H8 Br N Pd C3 H8 Br N Pd
Mr 244.40 244.41
Dx,g cm-3 2.615 2.615
Z 4 4
Mu (mm-1) 9.291 9.291
F000 456.0 456.0
F000' 451.07
h,k,lmax 7,14,11 7,14,11
Nref 1420 1417
Tmin,Tmax 0.414,0.911 0.402,0.913
Tmin' 0.325
Correction method= MULTI-SCAN
Data completeness= 0.998 Theta(max)= 27.470
R(reflections)= 0.0334( 1373) wR2(reflections)= 0.0872( 1417)
S = 1.145 Npar= 57

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

Alert level C PLAT432_ALERT_2_C Short Inter X...Y Contact C2 .. C2 .. 3.15 Ang.
Alert level G PLAT128_ALERT_4_G Non-standard setting of Space-group P21/c .... P21/n
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 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 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 13/08/2009; check.def file version of 12/08/2009
Datablock s92 - ellipsoid plot

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