HTTP/1.1 200 OK Date: Wed, 28 Mar 2007 13:00:30 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: 2005sjc0007
Bond precision: C-C = 0.0060 A Wavelength=0.71073
Cell: a=13.4804(14) b=10.6442(9) c=8.8479(7)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 1269.6(2) 1269.6(2)
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 1.835 1.835
Z 4 4
Mu (mm-1) 1.293 1.293
F000 696.0 696.0
F000' 699.73
h,k,lmax 17,13,11 17,13,11
Nref 1544( 2899) 2801
Tmin,Tmax 0.830,0.879 0.594,0.882
Tmin' 0.559
Correction method= 'MULTI-SCAN'
Data completeness= 1.81(0.97) Theta(max)= 27.480
R(reflections)= 0.0334( 2568) wR2(reflections)= 0.0905( 2801)
S = 1.047 Npar= 137

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

Alert level C PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 3.00 Sigma PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N2 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 PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6 PLAT431_ALERT_2_C Short Inter HL..A Contact Cl3 .. O1 .. 3.19 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Cl4 .. O2 .. 3.24 Ang.
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 27.48 From the CIF: _reflns_number_total 2801 Count of symmetry unique reflns 1544 Completeness (_total/calc) 181.41% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1257 Fraction of Friedel pairs measured 0.814 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 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 6 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 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 14/11/2006; check.def file version of 13/11/2006
Datablock 2005sjc0007 - ellipsoid plot

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