HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 10:16:23 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: 01src618
Bond precision: C-C = 0.0053 A Wavelength=0.71073
Cell: a=10.6895(2) b=13.4060(2) c=13.6885(2)
alpha=93.628(3) beta=93.588(3) gamma=113.060(3)
Calculated Reported
Volume 1793.08(7) 1793.08(5)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C19 H5 B F10 Fe O2 ?
Sum formula C19 H5 B F10 Fe O2 C19 H5 B F10 Fe O2
Mr 521.89 521.89
Dx,g cm-3 1.933 1.933
Z 4 4
Mu (mm-1) 0.959 0.959
F000 1024.0 1024.0
F000' 1026.28
h,k,lmax 12,15,16 12,15,16
Nref 6330 6094
Tmin,Tmax 0.825,0.909 0.831,0.910
Tmin' 0.825
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.96 Theta(max)= 25.03
R(reflections)= 0.0431( 4084) wR2(reflections)= 0.0858( 6094)
S = 0.942 Npar= 595

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 PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.96 PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe1 - C6 .. 5.07 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Fe2 - C25 .. 5.07 su PLAT431_ALERT_2_C Short Inter HL..A Contact F9 .. O3 .. 2.96 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact C11 .. C30 .. 3.16 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C19 H5 B F10 Fe O2
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 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 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 01src618 - ellipsoid plot

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