checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0216r
Bond precision: C-C = 0.0154 A Wavelength=0.71073
Cell: a=6.2066(3) b=17.1960(8) c=15.1712(6)
alpha=90 beta=90.442(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1619.15(13) 1619.15(13)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C14 H21 Cl N3 P Pd S ?
Sum formula C14 H21 Cl N3 P Pd S C14 H21 Cl N3 P Pd S
Mr 436.23 436.22
Dx,g cm-3 1.789 1.789
Z 4 4
Mu (mm-1) 1.535 1.535
F000 880.0 880.0
F000' 877.67
h,k,lmax 7,20,18 7,20,18
Nref 2849 2837
Tmin,Tmax 0.879,0.985 0.874,0.985
Tmin' 0.871
Correction method= MULTI-SCAN
Data completeness= 0.996 Theta(max)= 25.000
R(reflections)= 0.0780( 2098) wR2(reflections)= 0.1527( 2837)
S = 1.168 Npar= 191

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

Alert level B PLAT083_ALERT_2_B SHELXL Second Parameter in WGHT unusually Large. 28.00
Alert level C PLAT213_ALERT_2_C Atom C11 has ADP max/min Ratio ............. 3.10 prola PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 15 PLAT234_ALERT_4_C Large Hirshfeld Difference N12 -- C11 .. 0.15 Ang.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 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 2009src0216r - ellipsoid plot

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