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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