HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 14:36:33 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: 02sot064
Bond precision: C-C = 0.0067 A Wavelength=0.71073
Cell: a=6.0816(4) b=24.8503(16) c=31.120(3)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 4703.2(6) 4703.2(6)
Space group P b c a Pbca
Hall group -P 2ac 2ab ?
Moiety formula C30 H26 Fe N2 O3 ?
Sum formula C30 H26 Fe N2 O3 C30 H26 Fe N2 O3
Mr 518.38 518.38
Dx,g cm-3 1.464 1.464
Z 8 8
Mu (mm-1) 0.678 0.678
F000 2160.0 2160.0
F000' 2163.55
h,k,lmax 7,30,38 6,28,38
Nref 4631 3464
Tmin,Tmax 0.976,0.980 0.876,0.980
Tmin' 0.873
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.75 Theta(max)= 26.00
R(reflections)= 0.0573( 2134) wR2(reflections)= 0.1243( 3464)
S = 0.986 Npar= 335

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 26.00 From the CIF: _diffrn_reflns_theta_full 26.00 From the CIF: _reflns_number_total 3464 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 4631 Completeness (_total/calc) 74.80% PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low .... 0.75 PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.75 PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 9.40 Ratio
Alert level C PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 3.13 Sigma PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 7 PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1N ... ?
Alert level G REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values From the CIF: _diffrn_reflns_theta_max 26.00 From the CIF: _reflns_number_total 3464 From the CIF: _diffrn_reflns_limit_ max hkl 6. 27. 28. From the CIF: _diffrn_reflns_limit_ min hkl -6. -28. -38. TEST1: Expected hkl limits for theta max Calculated maximum hkl 7. 30. 38. Calculated minimum hkl -7. -30. -38.
4 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 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 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 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 02sot064 - ellipsoid plot

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