HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 11:34:26 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: 02src110
Bond precision: C-C = 0.0052 A Wavelength=0.71073
Cell: a=9.2892(2) b=9.6862(2) c=16.7860(6)
alpha=90 beta=92.1110(10) gamma=90
Calculated Reported
Volume 1509.33(7) 1509.33(7)
Space group P 21 P2(1)
Hall group P 2yb ?
Moiety formula C28 H45 F3 N O3 P Pd S ?
Sum formula C28 H45 F3 N O3 P Pd S C28 H45 F3 N O3 P Pd S
Mr 670.11 670.08
Dx,g cm-3 1.474 1.474
Z 2 2
Mu (mm-1) 0.785 0.785
F000 696.0 696.0
F000' 694.76
h,k,lmax 12,12,21 12,11,21
Nref 3683( 6954) 6436
Tmin,Tmax 0.954,0.984 0.810,0.984
Tmin' 0.803
Correction method= 'MULTI-SCAN'
Data completeness= 1.75( 0.93) Theta(max)= 27.50
R(reflections)= 0.0341( 5824) wR2(reflections)= 0.0772( 6436)
S = 0.903 Npar= 346

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 PLAT213_ALERT_2_C Atom F1 has ADP max/min Ratio ............. 3.60 prolat PLAT213_ALERT_2_C Atom F2 has ADP max/min Ratio ............. 3.30 prolat PLAT213_ALERT_2_C Atom F3 has ADP max/min Ratio ............. 3.30 prolat PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.29 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.00 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for S1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1 PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su .. 0.02
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _reflns_number_total 6436 Count of symmetry unique reflns 3683 Completeness (_total/calc) 174.75% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2753 Fraction of Friedel pairs measured 0.747 Are heavy atom types Z>Si present yes
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 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 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 02src110 - ellipsoid plot

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