HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 10:46:43 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: 01src192
Bond precision: C-C = 0.0068 A Wavelength=0.71073
Cell: a=11.0425(2) b=15.4028(3) c=16.0274(4)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 2726.03(10) 2726.03(10)
Space group P 21 21 21 P2(1)2(1)2(
Hall group P 2ac 2ab ?
Moiety formula C24 H24 F6 N2 O4 Pd2 ?
Sum formula C24 H24 F6 N2 O4 Pd2 C24 H24 F6 N2 O4 Pd2
Mr 731.29 731.25
Dx,g cm-3 1.782 1.782
Z 4 4
Mu (mm-1) 1.392 1.392
F000 1440.0 1440.0
F000' 1432.84
h,k,lmax 13,18,19 13,18,19
Nref 2858( 5058) 5039
Tmin,Tmax 0.778,0.870 0.768,0.873
Tmin' 0.757
Correction method= 'MULTI-SCAN'
Data completeness= 1.76( 1.00) Theta(max)= 25.50
R(reflections)= 0.0296( 4674) wR2(reflections)= 0.0688( 5039)
S = 1.053 Npar= 380

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

Alert level A PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 8.12 Ratio
Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C2'
Alert level C PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 3.00 Sigma PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C2 PLAT301_ALERT_3_C Main Residue Disorder ......................... 7.00 Perc. PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 34.60 Deg. F3" -C2' -F1' 1.555 1.555 1.555 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 44.00 Deg. F2" -C2' -F2' 1.555 1.555 1.555
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 25.50 From the CIF: _reflns_number_total 5039 Count of symmetry unique reflns 2858 Completeness (_total/calc) 176.31% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2181 Fraction of Friedel pairs measured 0.763 Are heavy atom types Z>Si present yes
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 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 2 ALERT type 3 Indicator that the structure quality may be low 2 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 01src192 - ellipsoid plot

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