checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 02src003
Bond precision: C-C = 0.0074 A Wavelength=0.71073
Cell: a=21.0715(3) b=8.1962(1) c=35.2981(7)
alpha=90 beta=95.219(1) gamma=90
Temperature: 150 K
Calculated Reported
Volume 6070.93(17) 6070.93(17)
Space group P 21/c P2(1)/c
Hall group -P 2ybc -P 2ybc
Moiety formula C20 H17 Cl2 N2 P Pd S C20 H17 Cl2 N2 P Pd S
Sum formula C20 H17 Cl2 N2 P Pd S C20 H17 Cl2 N2 P Pd S
Mr 525.70 525.69
Dx,g cm-3 1.725 1.725
Z 12 12
Mu (mm-1) 1.371 1.371
F000 3144.0 3144.0
F000' 3138.97
h,k,lmax 25,9,42 25,9,42
Nref 10725 10661
Tmin,Tmax 0.848,0.872 0.771,0.875
Tmin' 0.760
Correction method= MULTI-SCAN
Data completeness= 0.994 Theta(max)= 25.030
R(reflections)= 0.0452( 7271) wR2(reflections)= 0.0988( 10661)
S = 0.980 Npar= 730

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

Alert level C PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.12 Ratio PLAT431_ALERT_2_C Short Inter HL..A Contact Cl2' .. S2 .. 3.34 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Cl2" .. S3 .. 3.31 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C20 H17 Cl2 N2 P Pd S
Alert level G PLAT720_ALERT_4_G Number of Unusual/Non-Standard Labels .......... 2
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 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 3 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 13/08/2009; check.def file version of 12/08/2009
Datablock 02src003 - ellipsoid plot

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