HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 15:25:10 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: 02src222
Bond precision: C-C = 0.0181 A Wavelength=0.71073
Cell: a=9.3727(9) b=19.1440(15) c=20.2492(19)
alpha=90 beta=101.4100 gamma=90
Calculated Reported
Volume 3561.5(6) 3561.5(6)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C15 H20 F3 N2 O3 Pd ?
Sum formula C15 H20 F3 N2 O3 Pd C15 H20 F3 N2 O3 Pd
Mr 439.75 439.73
Dx,g cm-3 1.640 1.640
Z 8 8
Mu (mm-1) 1.086 1.086
F000 1768.0 1768.0
F000' 1760.97
h,k,lmax 10,21,22 9,17,18
Nref 4985 2323
Tmin,Tmax 0.987,0.995 0.723,1.000
Tmin' 0.706
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.47 Theta(max)= 23.03
R(reflections)= 0.0535( 1940) wR2(reflections)= 0.1147( 2323)
S = 1.283 Npar= 438

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

Alert level A REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 23.03 From the CIF: _diffrn_reflns_theta_full 23.03 From the CIF: _reflns_number_total 2323 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 4985 Completeness (_total/calc) 46.60% REFNR01_ALERT_3_A Ratio of reflections to parameters is < 6 for a centrosymmetric structure sine(theta)/lambda 0.5504 Proportion of unique data used 1.0000 Ratio reflections to parameters 5.3037 PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.47 PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.03 Deg. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.47 PLAT088_ALERT_3_A Poor Data / Parameter Ratio .................... 5.30 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed PLAT213_ALERT_2_A Atom F1 has ADP max/min Ratio ............. 6.20 prolat
Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5504 PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.89 Ratio PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C6 PLAT430_ALERT_2_B Short Inter D...A Contact O3 .. N3 .. 2.83 Ang.
Alert level C PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 2.88 Sigma PLAT145_ALERT_4_C su on beta Small or Missing (x 10000) ..... 0 Deg. PLAT213_ALERT_2_C Atom F6 has ADP max/min Ratio ............. 3.60 prolat PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.31 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21 PLAT324_ALERT_2_C Check for Possibly Missing H on Coordinating.... N1 PLAT324_ALERT_2_C Check for Possibly Missing H on Coordinating.... N3 PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 18 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C15 H20 F3 N2 O3 Pd
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 23.03 From the CIF: _reflns_number_total 2323 From the CIF: _diffrn_reflns_limit_ max hkl 9. 17. 18. From the CIF: _diffrn_reflns_limit_ min hkl -9. -17. -18. TEST1: Expected hkl limits for theta max Calculated maximum hkl 10. 21. 22. Calculated minimum hkl -10. -21. -22.
8 ALERT level A = In general: serious problem 4 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low 3 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 02src222 - ellipsoid plot

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