HTTP/1.1 200 OK Date: Sat, 07 Jul 2007 23:13:00 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: 00tam081

Bond precision: C-C = 0.0070 A Wavelength=0.71073

`Cell:`	`a=8.5829(17)`	`b=15.587(3)`	`c=25.277(5)`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`3381.6(11)`	`3381.6(12)`
`Space group`	`P 21 21 21`	`P2(1)2(1)2(`
`Hall group`	`P 2ac 2ab`	`?`
`Moiety formula`	`C15 H25 Cl8 N9 P6 S`	`?`
`Sum formula`	`C15 H25 Cl8 N9 P6 S`	`C15 H25 Cl8 N9 P6 S`
`Mr`	`832.93`	`832.92`
`Dx,g cm-3`	`1.636`	`1.636`
`Z`	`4`	`4`
`Mu (mm-1)`	`1.039`	`1.039`
`F000`	`1680.0`	`1680.0`
`F000'`	`1687.89`
`h,k,lmax`	`11,20,32`	`11,20,32`
`Nref`	`4349( 7741)`	`7560`
`Tmin,Tmax`	`0.779,0.829`	`0.539,0.835`
`Tmin'`	`0.607`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= 1.74(0.98) Theta(max)= 27.480

R(reflections)= 0.0453( 6007) wR2(reflections)= 0.1127( 7560)

S = 1.033 Npar= 356

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 A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       5.00 Ratio
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       9.06 Ratio
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C14     
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        C13     
Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C15     
Alert level C
ABSTM02_ALERT_3_C  The ratio of expected to reported Tmax/Tmin(RR') is < 0.90
            Tmin and Tmax reported:      0.539     0.835
            Tmin(prime) and Tmax expected:      0.604     0.829
            RR(prime) =      0.886
            Please check that your absorption correction is appropriate.
PLAT061_ALERT_3_C Tmax/Tmin Range Test RR' too Large .............       0.88      
PLAT213_ALERT_2_C Atom C14     has ADP max/min Ratio .............       3.80 prola
PLAT245_ALERT_2_C U(iso) H4N     Smaller than U(eq) N4      by ...       0.01 AngSq
PLAT318_ALERT_2_C Check Hybridisation of  N6     in Main Residue .          ?     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C14    -   C15    ...       1.37 Ang. 
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety         C7     
PLAT420_ALERT_2_C D-H Without Acceptor       N6     -   H6N    ...          ?      
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl3    ..  S1      ..       3.51 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C15 H25 Cl8 N9 P6 S                                              
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               7560
           Count of symmetry unique reflns         4349
           Completeness (_total/calc)            173.83%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3211
           Fraction of Friedel pairs measured     0.738
           Are heavy atom types Z>Si present        yes
   4 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  11 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
  10 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   3 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 00tam081 - ellipsoid plot

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