HTTP/1.1 200 OK Date: Thu, 24 May 2007 16:24:19 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: 04slh0004
Bond precision: C-C = 0.0070 A Wavelength=0.71073
Cell: a=10.666(2) b=13.489(3) c=8.8593(18)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 1274.6(5) 1274.6(4)
Space group C m c 21 Cmc2(1)
Hall group C 2c -2 ?
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 1.828 1.828
Z 4 4
Mu (mm-1) 1.288 1.288
F000 696.0 696.0
F000' 699.73
h,k,lmax 13,17,11 13,17,11
Nref 809( 1515) 1496
Tmin,Tmax 0.940,0.950 0.699,0.950
Tmin' 0.679
Correction method= AbsCorr=MULTI-SCAN
Data completeness= 1.85(0.99) Theta(max)= 27.370
R(reflections)= 0.0366( 1252) wR2(reflections)= 0.0933( 1496)
S = 1.047 Npar= 79

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

Alert level B PLAT241_ALERT_2_B Check High Ueq as Compared to Neighbors for N2
Alert level C PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P2 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for P3 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.50 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7 PLAT431_ALERT_2_C Short Inter HL..A Contact Cl2 .. O1 .. 3.23 Ang. PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.25 Ratio
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 27.37 From the CIF: _reflns_number_total 1496 Count of symmetry unique reflns 809 Completeness (_total/calc) 184.92% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 687 Fraction of Friedel pairs measured 0.849 Are heavy atom types Z>Si present yes PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 6 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 ALERT type 3 Indicator that the structure quality may be low 2 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 23/04/2007; check.def file version of 23/04/2007
Datablock 04slh0004 - ellipsoid plot

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