HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 15:19:51 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: 04alb001

Bond precision: C-C = 0.0040 A Wavelength=0.71073

`Cell:`	`a=11.3216(3)`	`b=13.2873(6)`	`c=13.9320(9)`
	`alpha=110.438(4)`	`beta=98.073(4)`	`gamma=115.161(4)`

	`Calculated`	`Reported`
`Volume`	`1671.26(18)`	`1671.26(14)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C30 H16 F4 N4 S6, C H Cl3`	`?`
`Sum formula`	`C31 H17 Cl3 F4 N4 S6`	`C31 H17 Cl3 F4 N4 S6`
`Mr`	`820.26`	`820.20`
`Dx,g cm-3`	`1.630`	`1.630`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.703`	`0.703`
`F000`	`828.0`	`828.0`
`F000'`	`830.68`
`h,k,lmax`	`14,17,18`	`14,17,18`
`Nref`	`7679`	`7667`
`Tmin,Tmax`	`0.904,0.945`	`0.896,0.946`
`Tmin'`	`0.894`

Correction method= '?'

Data completeness= Ratio = 1.00 Theta(max)= 27.50

R(reflections)= 0.0382( 6356) wR2(reflections)= 0.1038( 7667)

S = 0.669 Npar= 534

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
ABSTM02_ALERT_3_A  Test not performed as the _exptl_absorpt_correction_type
            has not been identified. See test ABSTY_01.
SHFSU01_ALERT_2_A  The absolute value of parameter shift to su ratio > 0.20
            Absolute value of the parameter shift to su ratio given   0.503
            Additional refinement cycles may be required.
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..          ?
PLAT080_ALERT_2_A Maximum Shift/Error ............................       0.50       
PLAT221_ALERT_4_A Large Solvent/Anion  C     Ueq(max)/Ueq(min) ...       9.80 Ratio 
PLAT221_ALERT_4_A Large Solvent/Anion Cl     Ueq(max)/Ueq(min) ...      10.00 Ratio 
PLAT223_ALERT_4_A Large Solvent/Anion  H     Ueq(max)/Ueq(min) ...       9.91 Ratio 
Alert level B
CELLV02_ALERT_1_B  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 4
            Calculated cell volume su =      18.22
            Cell volume su given      =      14.00
PLAT212_ALERT_2_B ADP of Atom C411    is NPD .....................          ?     
PLAT431_ALERT_2_B Short Inter HL..A Contact  Cl43   ..  Cl43    ..       3.10 Ang.  
Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.669
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT213_ALERT_2_C Atom F2      has ADP max/min Ratio .............       3.10 prolat
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.53 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.25 Ratio 
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       3.42       
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      50.00 Perc. 
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl31   ..  F1      ..       3.11 Ang.  
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl31   ..  F3      ..       3.13 Ang.  
   7 ALERT level A = In general: serious problem
   3 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   3 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
   2 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion

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 12/04/2005; check.def file version of 22/03/2005

Datablock 04alb001 - ellipsoid plot

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