HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 14:46:02 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: 01src294

Bond precision: C-C = 0.0190 A Wavelength=0.71073

`Cell:`	`a=12.677(3)`	`b=16.058(3)`	`c=16.085(3)`
	`alpha=110.32(3)`	`beta=93.16(3)`	`gamma=96.36(3)`

	`Calculated`	`Reported`
`Volume`	`3036.3(13)`	`3036.2(10)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C66 H66 P4 Ru Si2`	`?`
`Sum formula`	`C66 H66 P4 Ru Si2`	`C66 H66 P4 Ru Si2`
`Mr`	`1140.32`	`1140.32`
`Dx,g cm-3`	`1.247`	`1.247`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.441`	`0.441`
`F000`	`1188.0`	`1188.0`
`F000'`	`1186.93`
`h,k,lmax`	`16,20,20`	`16,20,20`
`Nref`	`13881`	`13576`
`Tmin,Tmax`	`0.959,0.978`	`0.917,0.978`
`Tmin'`	`0.916`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.98 Theta(max)= 27.46

R(reflections)= 0.0460( 9761) wR2(reflections)= 0.1216(13576)

S = 1.033 Npar= 665

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
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   1.959
            Additional refinement cycles may be required.
PLAT031_ALERT_4_A Refined Extinction Parameter within Range ......       0.00 Sigma 
PLAT080_ALERT_2_A Maximum Shift/Error ............................       1.96       
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...      10.00 Ratio 
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...      10.00 Ratio 
PLAT242_ALERT_2_A Check Low       Ueq as Compared to Neighbors for        Si1     
Alert level B
PLAT213_ALERT_2_B Atom C59     has ADP max/min Ratio .............       4.50 prolat
Alert level C
CELLV02_ALERT_1_C  The supplied cell volume s.u. differs from that
            calculated from the cell parameter s.u.'s by > 2
            Calculated cell volume su =      12.73
            Cell volume su given      =      10.00
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.98       
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        Si2     
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         19       
PLAT372_ALERT_2_C Short  C(sp)-C(sp)   Bond  C60    -   C61    ...       1.10 Ang.  
PLAT373_ALERT_2_C Long   C(sp)-C(sp)   Bond  C54    -   C55    ...       1.39 Ang.  
PLAT373_ALERT_2_C Long   C(sp)-C(sp)   Bond  C61    -   C62    ...       1.44 Ang.  
   6 ALERT level A = In general: serious problem
   1 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
   9 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
   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 01src294 - ellipsoid plot

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