HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 14:49:20 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: 00src130

Bond precision: C-C = 0.0085 A Wavelength=0.71073

`Cell:`	`a=9.5400(19)`	`b=13.248(3)`	`c=28.592(6)`
	`alpha=90`	`beta=98.73(3)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`3571.8(13)`	`3571.6(12)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C44 H45 O4 Sb`	`?`
`Sum formula`	`C44 H45 O4 Sb`	`C44 H45 O4 Sb`
`Mr`	`759.56`	`759.55`
`Dx,g cm-3`	`1.413`	`1.413`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.816`	`0.816`
`F000`	`1568.0`	`1568.0`
`F000'`	`1566.25`
`h,k,lmax`	`12,17,37`	`12,17,36`
`Nref`	`8207`	`7391`
`Tmin,Tmax`	`0.885,0.922`	`0.887,0.923`
`Tmin'`	`0.885`

Correction method= 'MULTI-SCANS'

Data completeness= Ratio = 0.90 Theta(max)= 27.50

R(reflections)= 0.0577( 6026) wR2(reflections)= 0.1945( 7391)

S = 1.430 Npar= 443

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
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.90       
Alert level B
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C23    -   C24     ..       7.76 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    C34    -   C35     ..       7.38 su    
PLAT330_ALERT_2_B Large Average Phenyl C-C Dist.   C13    -C18           1.43 Ang.  
PLAT332_ALERT_2_B Large Phenyl C-C Range           C1     -C6            0.28 Ang.  
PLAT332_ALERT_2_B Large Phenyl C-C Range           C21    -C26           0.33 Ang.  
PLAT332_ALERT_2_B Large Phenyl C-C Range           C34    -C39           0.29 Ang.  
Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _diffrn_reflns_theta_full          27.50
           From the CIF: _reflns_number_total               7391
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         8207
           Completeness (_total/calc)             90.06%
PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low ....       0.90       
PLAT085_ALERT_2_C SHELXL default weighting scheme is not optimized          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.98 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O4     -   C32     ..       5.39 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C43     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C34     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.79       
PLAT309_ALERT_2_C Single Bonded Oxygen (C-O .GT. 1.3 Ang) ........         O4     
PLAT320_ALERT_2_C Check Hybridisation of  C33    in Main Residue .          ?     
PLAT330_ALERT_2_C Large Average Phenyl C-C Dist.   C34    -C39           1.41 Ang.  
PLAT331_ALERT_2_C Small Average Phenyl C-C Dist.   C1     -C6            1.36 Ang.  
PLAT332_ALERT_2_C Large Phenyl C-C Range           C7     -C12           0.16 Ang.  
PLAT332_ALERT_2_C Large Phenyl C-C Range           C13    -C18           0.22 Ang.  
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C27    -   C28    ...       1.39 Ang.  
PLAT362_ALERT_2_C Short  C(sp3)-C(sp2) Bond  C20    -   C21    ...       1.38 Ang.  
PLAT368_ALERT_2_C Short  C(sp2)-C(sp2) Bond  C1     -   C6     ...       1.22 Ang.  
PLAT368_ALERT_2_C Short  C(sp2)-C(sp2) Bond  C3     -   C4     ...       1.20 Ang.  
PLAT368_ALERT_2_C Short  C(sp2)-C(sp2) Bond  C22    -   C23    ...       1.23 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C13    -   C14    ...       1.53 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C16    -   C17    ...       1.53 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C21    -   C26    ...       1.56 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C23    -   C24    ...       1.53 Ang.  
PLAT369_ALERT_2_C Long   C(sp2)-C(sp2) Bond  C34    -   C35    ...       1.55 Ang.  
Alert level G
ABSTY01_ALERT_1_G  Extra text has been found in the _exptl_absorpt_correction_type
            field, which should be only a single keyword. A literature
            citation should be included in the _exptl_absorpt_process_details
            field.
   1 ALERT level A = In general: serious problem
   6 ALERT level B = Potentially serious problem
  24 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  28 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
   0 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 00src130 - ellipsoid plot

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