HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 12:35:24 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: 02sot005
Bond precision: C-C = 0.0057 A Wavelength=0.71073
Cell: a=16.1333(5) b=10.3709(3) c=37.6445(12)
alpha=90 beta=97.9820(10) gamma=90
Calculated Reported
Volume 6237.5(3) 6237.5(3)
Space group C 2/c C2/c
Hall group -C 2yc ?
Moiety formula C40 H35 Fe2 N3 O2 ?
Sum formula C40 H35 Fe2 N3 O2 C40 H35 Fe2 N3 O2
Mr 701.41 701.41
Dx,g cm-3 1.494 1.494
Z 8 8
Mu (mm-1) 0.973 0.973
F000 2912.0 2912.0
F000' 2918.39
h,k,lmax 19,12,44 19,12,44
Nref 5527 5096
Tmin,Tmax 0.890,0.971 0.868,0.971
Tmin' 0.864
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.92 Theta(max)= 25.03
R(reflections)= 0.0474( 3383) wR2(reflections)= 0.0938( 5096)
S = 0.984 Npar= 424

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

Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.92 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 6.88 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.62 Ratio
Alert level B PLAT213_ALERT_2_B Atom C24 has ADP max/min Ratio ............. 4.50 prolat PLAT213_ALERT_2_B Atom C28 has ADP max/min Ratio ............. 4.80 prolat
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 25.03 From the CIF: _diffrn_reflns_theta_full 25.03 From the CIF: _reflns_number_total 5096 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 5527 Completeness (_total/calc) 92.20% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.92 PLAT213_ALERT_2_C Atom C27 has ADP max/min Ratio ............. 3.20 prolat PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C24 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C28 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Fe2 PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1A ... ? PLAT420_ALERT_2_C D-H Without Acceptor N3 - H3A ... ?
4 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 8 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 9 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 0 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 02sot005 - ellipsoid plot

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry