HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 16:21:22 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: 01src988

Bond precision: C-C = 0.0070 A Wavelength=0.71073

`Cell:`	`a=12.5600(8)`	`b=9.1084(8)`	`c=14.2275(11)`
	`alpha=90`	`beta=102.860(5)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`1586.8(2)`	`1586.8(2)`
`Space group`	`P 21/n`	`P2(1)/n`
`Hall group`	`-P 2yn`	`?`
`Moiety formula`	`C8 H17 Cl2 N5 O2 P3`	`?`
`Sum formula`	`C8 H17 Cl2 N5 O2 P3`	`C16 H34 CL4 N10 O4 P6`
`Mr`	`379.08`	`758.15`
`Dx,g cm-3`	`1.587`	`1.587`
`Z`	`4`	`2`
`Mu (mm-1)`	`0.719`	`0.719`
`F000`	`780.0`	`780.0`
`F000'`	`782.59`
`h,k,lmax`	`16,11,18`	`16,11,18`
`Nref`	`3619`	`3558`
`Tmin,Tmax`	`0.950,0.986`	`0.945,0.986`
`Tmin'`	`0.944`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.98 Theta(max)= 27.45

R(reflections)= 0.0612( 1742) wR2(reflections)= 0.1539( 3558)

S = 0.957 Npar= 196

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   0.835
            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 ............................       0.83       
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       8.56 Ratio 
PLAT411_ALERT_2_A Short Inter H...H Contact  H7A    ..  H8B     ..       1.72 Ang.  
PLAT411_ALERT_2_A Short Inter H...H Contact  H7A    ..  H8'1    ..       1.49 Ang.  
PLAT411_ALERT_2_A Short Inter H...H Contact  H7B    ..  H8B     ..       1.16 Ang.  
PLAT432_ALERT_2_A Short Inter X...Y Contact  C7     ..  C8'     ..       2.42 Ang.  
PLAT432_ALERT_2_A Short Inter X...Y Contact  C7     ..  C8      ..       2.54 Ang.  
PLAT432_ALERT_2_A Short Inter X...Y Contact  C8     ..  C8      ..       2.49 Ang.  
PLAT432_ALERT_2_A Short Inter X...Y Contact  C8'    ..  C8'     ..       2.42 Ang.  
PLAT773_ALERT_2_A Suspect C-C Bond in CIF:      C8     -C7      ..      10.71 Ang.  
PLAT773_ALERT_2_A Suspect C-C Bond in CIF:      C8'    -C7      ..      11.02 Ang.  
Alert level B
PLAT411_ALERT_2_B Short Inter H...H Contact  H7B    ..  H8'1    ..       1.90 Ang.  
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.122
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12       
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         49 Perc. 
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio 
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C7     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P3     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       5.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT352_ALERT_3_C Short   N-H Bond (0.87A)   N4     -   H4N    ...       0.69 Ang.  
PLAT420_ALERT_2_C D-H Without Acceptor       N4     -   H4N    ...          ?       
PLAT432_ALERT_2_C Short Inter X...Y Contact  C7     ..  C7      ..       3.14 Ang.  
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          2       
PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ......      18.80 Deg.  
              C8'  -C7   -H7B     1.555   1.555   1.555                         
  13 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
  15 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
  17 ALERT type 2 Indicator that the structure model may be wrong or deficient
   7 ALERT type 3 Indicator that the structure quality may be low
   2 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 01src988 - ellipsoid plot

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