checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0114
Bond precision: C-C = 0.0066 A Wavelength=0.71073
Cell: a=8.8363(4) b=10.2749(3) c=11.6567(5)
alpha=86.643(3) beta=86.468(2) gamma=86.435(2)
Temperature: 120 K
Calculated Reported
Volume 1052.69(7) 1052.69(7)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C22 H25 Cl N5 O P Pd ?
Sum formula C22 H25 Cl N5 O P Pd C22 H25 Cl N5 O P Pd
Mr 548.29 548.29
Dx,g cm-3 1.730 1.730
Z 2 2
Mu (mm-1) 1.111 1.111
F000 556.0 556.0
F000' 554.65
h,k,lmax 11,13,15 11,13,15
Nref 4838 4783
Tmin,Tmax 0.948,0.989 0.916,0.989
Tmin' 0.915
Correction method= MULTI-SCAN
Data completeness= 0.989 Theta(max)= 27.480
R(reflections)= 0.0532( 4043) wR2(reflections)= 0.1097( 4783)
S = 1.124 Npar= 281

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

Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.09 Ratio
Alert level C PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.00 Ratio PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT234_ALERT_4_C Large Hirshfeld Difference C7 -- C8 .. 0.11 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C8 -- C9 .. 0.10 Ang.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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 1 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 12/11/2008; check.def file version of 12/11/2008
Datablock 2009src0114 - ellipsoid plot

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