checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0457
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=9.5853(1) b=19.1332(3) c=12.3889(2)
alpha=90 beta=103.732(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2207.15(6) 2207.15(5)
Space group P 21/n P21/n
Hall group -P 2yn ?
Moiety formula C22 H18 N2 O4 Pd2 S2 ?
Sum formula C22 H18 N2 O4 Pd2 S2 C22 H18 N2 O4 Pd2 S2
Mr 651.32 651.30
Dx,g cm-3 1.960 1.960
Z 4 4
Mu (mm-1) 1.852 1.852
F000 1280.0 1280.0
F000' 1273.43
h,k,lmax 12,24,16 12,24,16
Nref 5071 5057
Tmin,Tmax 0.481,0.678 0.525,0.697
Tmin' 0.472
Correction method= MULTI-SCAN
Data completeness= 0.997 Theta(max)= 27.480
R(reflections)= 0.0282( 4711) wR2(reflections)= 0.0611( 5057)
S = 1.169 Npar= 461

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

Alert level C PLAT213_ALERT_2_C Atom S98 has ADP max/min Ratio ............. 3.10 prola PLAT213_ALERT_2_C Atom C101 has ADP max/min Ratio ............. 3.20 prola PLAT432_ALERT_2_C Short Inter X...Y Contact O51 .. C95 .. 2.98 Ang. PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ?
Alert level G PLAT301_ALERT_3_G Note Main Residue Disorder .................... 41.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 410 PLAT062_ALERT_4_G Rescale T(min) & T(max) by ..................... 0.97 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 1 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 2 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 1 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 2009src0457 - ellipsoid plot

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