checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 04src0437r
Bond precision: C-C = 0.0031 A Wavelength=0.71073
Cell: a=19.4376(15) b=11.1178(11) c=30.276(3)
alpha=90 beta=91.579(8) gamma=90
Temperature: 120 K
Calculated Reported
Volume 6540.3(10) 6540.2(10)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula 2(C30 H52 Cl2 Fe P2 Pd), C H2 Cl2 ?
Sum formula C61 H106 Cl6 Fe2 P4 Pd2 C30.50 H53 CL3 FE P2 PD
Mr 1500.54 750.27
Dx,g cm-3 1.524 1.524
Z 4 8
Mu (mm-1) 1.356 1.356
F000 3112.0 3112.0
F000' 3112.57
h,k,lmax 25,14,39 25,14,39
Nref 14990 14858
Tmin,Tmax 0.527,0.805 0.517,0.812
Tmin' 0.463
Correction method= MULTI-SCAN
Data completeness= 0.991 Theta(max)= 27.480
R(reflections)= 0.0293( 12455) wR2(reflections)= 0.0689( 14858)
S = 1.038 Npar= 708

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

Alert level A PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level C PLAT083_ALERT_2_C SHELXL Second Parameter in WGHT unusually Large. 7.00 PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Pd1 -- Cl2 .. 5.07 su PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 0.50 Ratio
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 3 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 0 ALERT type 3 Indicator that the structure quality may be low 0 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 04src0437r - ellipsoid plot

Download CIF editor (publCIF) from the IUCr
Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry