HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 14:54:26 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: 01sot020

Bond precision: C-C = 0.0140 A Wavelength=0.71073

`Cell:`	`a=11.839(2)`	`b=8.0773(10)`	`c=22.695(4)`
	`alpha=90`	`beta=91.84(3)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`2169.1(6)`	`2169.1(6)`
`Space group`	`P 21/n`	`P2(1)/n`
`Hall group`	`-P 2yn`	`?`
`Moiety formula`	`C23 H26 O8`	`?`
`Sum formula`	`C23 H26 O8`	`C23 H26 O8`
`Mr`	`430.44`	`430.44`
`Dx,g cm-3`	`1.318`	`1.318`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.100`	`0.100`
`F000`	`912.0`	`912.0`
`F000'`	`912.54`
`h,k,lmax`	`13,8,25`	`13,8,25`
`Nref`	`3099`	`2999`
`Tmin,Tmax`	`0.990,0.990`	`0.990,0.990`
`Tmin'`	`0.990`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.97 Theta(max)= 23.25

R(reflections)= 0.0864( 947) wR2(reflections)= 0.3345( 2999)

S = 0.811 Npar= 281

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
RINTA01_ALERT_3_A  The value of Rint is greater than 0.20
            Rint given   0.361
PLAT020_ALERT_3_A The value of Rint is greater than 0.10 .........       0.36       
PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      23.25 Deg.  
PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for         O2     
Alert level B
THETM01_ALERT_3_B  The value of sine(theta_max)/wavelength is less than 0.575
            Calculated sin(theta_max)/wavelength =    0.5554
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         32 Perc. 
PLAT031_ALERT_4_B Refined Extinction Parameter within Range ......       1.67 Sigma 
PLAT213_ALERT_2_B Atom O2      has ADP max/min Ratio .............       4.70 prolat
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.04 Ratio 
PLAT220_ALERT_2_B Large Non-Solvent    O     Ueq(max)/Ueq(min) ...       4.17 Ratio 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.97 Ratio 
PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         14       
Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.335
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.97       
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT084_ALERT_2_C High R2 Value ..................................       0.33       
PLAT213_ALERT_2_C Atom C3      has ADP max/min Ratio .............       3.90 prolat
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C6     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         C7     
PLAT395_ALERT_2_C Deviating  X-O-Y  Angle from 120 Deg for      O2     146.50 Deg.  
   4 ALERT level A = In general: serious problem
   8 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 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
   9 ALERT type 3 Indicator that the structure quality may be low
   1 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 01sot020 - ellipsoid plot

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