HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 12:49:08 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: 01src497

Bond precision: C-C = 0.0045 A Wavelength=0.71073

`Cell:`	`a=24.7998(5)`	`b=16.6806(3)`	`c=24.9057(5)`
	`alpha=90`	`beta=107.161(3)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`9844.2(4)`	`9844.2(3)`
`Space group`	`P 2/c`	`P2/c`
`Hall group`	`-P 2yc`	`?`
`Moiety formula`	`C54 H60 N4 O6`	`?`
`Sum formula`	`C54 H60 N4 O6`	`C54 H60 N4 O6`
`Mr`	`861.06`	`861.06`
`Dx,g cm-3`	`1.162`	`1.162`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.076`	`0.076`
`F000`	`3680.0`	`3680.0`
`F000'`	`3681.56`
`h,k,lmax`	`29,19,29`	`29,19,29`
`Nref`	`17416`	`17361`
`Tmin,Tmax`	`0.995,0.998`	`0.993,0.998`
`Tmin'`	`0.992`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 1.00 Theta(max)= 25.03

R(reflections)= 0.0626( 9312) wR2(reflections)= 0.1796(17361)

S = 0.983 Npar= 1153

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
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
Alert level B
DIFMX01_ALERT_2_B  The maximum difference density is > 0.1*ZMAX*1.00
            _refine_diff_density_max given =      1.396
            Test value =      0.800
SYMMS01_ALERT_1_B  The cell setting should be one of the following
            *  triclinic
            *  monoclinic
            *  orthorhombic
            *  tetragonal
            *  rhombohedral
            *  trigonal
            *  hexagonal
            *  cubic
            Cell setting given = Monolcinic
PLAT094_ALERT_2_B Ratio of Maximum / Minimum Residual Density ....       4.38       
PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............       1.40 e/A**3
PLAT220_ALERT_2_B Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.30 Ratio 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.10 Ratio 
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.90 Ratio 
PLAT601_ALERT_2_B Structure Contains Solvent Accessible VOIDS of .     175.00 A**3  
Alert level C
DIFMX02_ALERT_1_C  The maximum difference density is > 0.1*ZMAX*0.75
            The relevant atom site should be identified.
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.146
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.15       
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.92 Ratio 
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.43 Ratio 
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.48 Ratio 
PLAT230_ALERT_2_C Hirshfeld Test Diff for    O11    -   C85     ..       6.44 su    
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C86    -   C87     ..       5.12 su    
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          5       
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C47     
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C54     
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety        C80     
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety       C108     
PLAT413_ALERT_2_C Short Inter XH3 .. XHn     H9C    ..  H80A    ..       2.11 Ang.  
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1       
              C54 H60 N4 O6                                                     
   1 ALERT level A = In general: serious problem
   8 ALERT level B = Potentially serious problem
  17 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   5 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
   6 ALERT type 3 Indicator that the structure quality may be low
   5 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 01src497 - ellipsoid plot

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