HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 14:41:12 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: 00skl038

Bond precision: C-C = 0.0073 A Wavelength=0.71073

`Cell:`	`a=13.1826(2)`	`b=12.8268(2)`	`c=16.4122(3)`
	`alpha=90`	`beta=105.9640(10)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`2668.13(8)`	`2668.12(8)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C18 H19 Br Cu N3, 2(C D Cl3)`	`C18 H19 Br1 Cu1 N3, 2(C1 D1 Cl3)`
`Sum formula`	`C20 H19 D2 Br Cl6 Cu N3`	`C20 H19 BR CL6 CU D2 N3`
`Mr`	`661.55`	`661.56`
`Dx,g cm-3`	`1.647`	`1.647`
`Z`	`4`	`4`
`Mu (mm-1)`	`2.931`	`2.931`
`F000`	`1312.0`	`1312.0`
`F000'`	`1315.95`
`h,k,lmax`	`18,18,23`	`18,17,23`
`Nref`	`8156`	`7647`
`Tmin,Tmax`	`0.864,0.864`	`0.867,0.867`
`Tmin'`	`0.864`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.94 Theta(max)= 30.51

R(reflections)= 0.0560( 3471) wR2(reflections)= 0.1528( 7647)

S = 0.922 Npar= 364

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 .......       0.94       
PLAT222_ALERT_3_A Large Non-Solvent    H     Ueq(max)/Ueq(min) ...      10.00 Ratio 
PLAT391_ALERT_3_A Deviating Methyl C18     H-C-H Bond Angle ......      89.00 Deg.  
PLAT391_ALERT_3_A Deviating Methyl C18     H-C-H Bond Angle ......     127.00 Deg.  
Alert level B
PLAT391_ALERT_3_B Deviating Methyl C17     H-C-H Bond Angle ......      99.00 Deg.  
PLAT391_ALERT_3_B Deviating Methyl C18     H-C-H Bond Angle ......      97.00 Deg.  
Alert level C
REFLT03_ALERT_3_C  Reflection count < 95% complete
           From the CIF: _diffrn_reflns_theta_max           30.51
           From the CIF: _diffrn_reflns_theta_full          30.51
           From the CIF: _reflns_number_total               7647
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         8156
           Completeness (_total/calc)             93.76%
PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low ....         45 Perc. 
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT147_ALERT_1_C su on Symmetry Constrained Cell Angle(s) .......          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...         21       
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C19     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C20     
PLAT320_ALERT_2_C Check Hybridisation of  C18    in Main Residue .          ?     
PLAT341_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       
PLAT350_ALERT_3_C Short   C-H Bond (0.96A)   C4     -   H4     ...       0.77 Ang.  
PLAT350_ALERT_3_C Short   C-H Bond (0.96A)   C12    -   H12    ...       0.79 Ang.  
PLAT350_ALERT_3_C Short   C-H Bond (0.96A)   C16    -   H16A   ...       0.77 Ang.  
PLAT391_ALERT_3_C Deviating Methyl C17     H-C-H Bond Angle ......     101.00 Deg.  
PLAT391_ALERT_3_C Deviating Methyl C17     H-C-H Bond Angle ......     118.00 Deg.  
   4 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  14 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
  14 ALERT type 3 Indicator that the structure quality may be low
   3 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 00skl038 - ellipsoid plot

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