HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 14:36:42 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: 01src322
Bond precision: C-C = 0.0051 A Wavelength=0.71073
Cell: a=9.911(2) b=29.932(6) c=9.907(2)
alpha=90 beta=104.20(3) gamma=90
Calculated Reported
Volume 2849.2(11) 2849.3(10)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C33 H25 F3 N O2 P Pd ?
Sum formula C33 H25 F3 N O2 P Pd C33 H25 F3 N O2 P Pd
Mr 661.93 661.91
Dx,g cm-3 1.543 1.543
Z 4 4
Mu (mm-1) 0.759 0.759
F000 1336.0 1336.0
F000' 1333.03
h,k,lmax 12,36,12 12,36,12
Nref 5600 5317
Tmin,Tmax 0.872,0.985 0.703,0.985
Tmin' 0.684
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.95 Theta(max)= 26.00
R(reflections)= 0.0429( 4675) wR2(reflections)= 0.1188( 5317)
S = 1.098 Npar= 396

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 PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.00 Ratio
Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95 PLAT031_ALERT_4_B Refined Extinction Parameter within Range ...... 2.00 Sigma PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C9
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 26.00 From the CIF: _diffrn_reflns_theta_full 26.00 From the CIF: _reflns_number_total 5317 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5600 Completeness (_total/calc) 94.95% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.95 PLAT213_ALERT_2_C Atom F1 has ADP max/min Ratio ............. 3.50 prolat
2 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 3 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 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 1 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 01src322 - ellipsoid plot

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