HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 11:20:37 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 02src143
Bond precision: C-C = 0.0030 A Wavelength=0.71073
Cell: a=14.7341(2) b=11.2352(2) c=19.3377(3)
alpha=90 beta=111.8780(10) gamma=90
Calculated Reported
Volume 2970.62(8) 2970.62(8)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C29 H45 F3 N O2 P Pd ?
Sum formula C29 H45 F3 N O2 P Pd C29 H45 F3 N O2 P Pd
Mr 634.05 634.03
Dx,g cm-3 1.418 1.418
Z 4 4
Mu (mm-1) 0.723 0.723
F000 1320.0 1320.0
F000' 1316.98
h,k,lmax 19,14,25 19,14,25
Nref 6806 6656
Tmin,Tmax 0.835,0.865 0.840,0.869
Tmin' 0.835
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.98 Theta(max)= 27.48
R(reflections)= 0.0284( 6085) wR2(reflections)= 0.0745( 6656)
S = 1.079 Npar= 336

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 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.98 PLAT213_ALERT_2_C Atom F2 has ADP max/min Ratio ............. 3.60 prolat PLAT213_ALERT_2_C Atom F3 has ADP max/min Ratio ............. 3.40 prolat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.56 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 5 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 4 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 0 ALERT type 4 Improvement, methodology, query or suggestion

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 12/04/2005; check.def file version of 22/03/2005
Datablock 02src143 - ellipsoid plot

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