HTTP/1.1 200 OK Date: Wed, 28 Mar 2007 12:47:28 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: s92
Bond precision: C-C = 0.0040 A Wavelength=0.71073
Cell: a=13.3686(5) b=10.4704(4) c=8.7799(3)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 1228.96(8) 1228.96(8)
Space group P n a 21 Pna2(1)
Hall group P 2c -2n ?
Moiety formula C3 H6 Cl4 N3 O2 P3 ?
Sum formula C3 H6 Cl4 N3 O2 P3 C3 H6 Cl4 N3 O2 P3
Mr 350.82 350.82
Dx,g cm-3 1.896 1.896
Z 4 4
Mu (mm-1) 1.336 1.336
F000 696.0 696.0
F000' 699.73
h,k,lmax 17,13,11 17,13,11
Nref 1505( 2824) 2403
Tmin,Tmax 0.938,0.948 0.690,0.948
Tmin' 0.670
Correction method= 'MULTI-SCAN'
Data completeness= 1.60(0.85) Theta(max)= 27.470
R(reflections)= 0.0253( 2284) wR2(reflections)= 0.0579( 2403)
S = 1.057 Npar= 137

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

Alert level C PLAT431_ALERT_2_C Short Inter HL..A Contact Cl1 .. O1 .. 3.19 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Cl2 .. O2 .. 3.08 Ang. PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su .. 0.07
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 27.47 From the CIF: _reflns_number_total 2403 Count of symmetry unique reflns 1505 Completeness (_total/calc) 159.67% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 898 Fraction of Friedel pairs measured 0.597 Are heavy atom types Z>Si present yes
0 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 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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 14/11/2006; check.def file version of 13/11/2006
Datablock s92 - ellipsoid plot

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