HTTP/1.1 200 OK Date: Mon, 09 Jul 2007 16:10:19 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: 2007src0806

Bond precision: C-C = 0.0068 A Wavelength=0.71073

`Cell:`	`a=11.9359(3)`	`b=17.2845(5)`	`c=21.4406(6)`
	`alpha=90`	`beta=92.581(2)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`4418.8(2)`	`4418.8(2)`
`Space group`	`P 21/c`	`P 2(1)/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C29 H31 B Fe N, C16 H36 N, C H Cl3`	`C29 H31 B Fe N, C16 H36 N, C D CL3`
`Sum formula`	`C46 H68 B Cl3 Fe N2`	`C46 H67 B CL3 D FE N2`
`Mr`	`822.03`	`823.08`
`Dx,g cm-3`	`1.236`	`1.237`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.556`	`0.556`
`F000`	`1760.0`	`1760.0`
`F000'`	`1763.59`
`h,k,lmax`	`14,21,26`	`14,21,26`
`Nref`	`8394`	`8350`
`Tmin,Tmax`	`0.967,0.989`	`0.952,0.989`
`Tmin'`	`0.951`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.995 Theta(max)= 25.680

R(reflections)= 0.0815( 5304) wR2(reflections)= 0.1617( 8350)

S = 1.148 Npar= 488

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 C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for       C201     
PLAT320_ALERT_2_C Check Hybridisation of  C11    in Main Residue .          ?     
PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          7      
PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........          1      
Alert level G
FORMU01_ALERT_2_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and the formula from the _atom_site* data.
            Atom count from _chemical_formula_sum:C46 H67 B1 Cl3 D1 Fe1 N2
            Atom count from the _atom_site data:  C46 H68 B1 Cl3 Fe1 N2
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: Large difference may be due to a
            symmetry error - see SYMMG tests
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C46 H67 B Cl3 D Fe N2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        184.00    184.00    0.00
           H        268.00    272.00   -4.00
           B          4.00      4.00    0.00
           Cl        12.00     12.00    0.00
           D          4.00      0.00    4.00
           Fe         4.00      4.00    0.00
           N          8.00      8.00    0.00
PLAT794_ALERT_5_G Check Predicted Bond Valency for Fe1         (3)       3.83      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

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 23/04/2007; check.def file version of 23/04/2007

Datablock 2007src0806 - ellipsoid plot

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