HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 15:08:16 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: 03src0073

Bond precision: C-C = 0.0091 A Wavelength=0.71073

`Cell:`	`a=10.0230(4)`	`b=10.8755(5)`	`c=15.3970(7)`
	`alpha=79.211(2)`	`beta=77.133(2)`	`gamma=69.254(2)`

	`Calculated`	`Reported`
`Volume`	`1519.28(12)`	`1519.28(12)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`C10 H22 Cl8 N10 P6`	`?`
`Sum formula`	`C10 H22 Cl8 N10 P6`	`C10 H22 Cl8 N10 O0 P6`
`Mr`	`751.80`	`751.80`
`Dx,g cm-3`	`1.643`	`1.643`
`Z`	`2`	`2`
`Mu (mm-1)`	`1.081`	`1.081`
`F000`	`756.0`	`756.0`
`F000'`	`759.67`
`h,k,lmax`	`12,14,19`	`12,14,19`
`Nref`	`6895`	`6805`
`Tmin,Tmax`	`0.834,0.878`	`0.704,0.881`
`Tmin'`	`0.685`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.99 Theta(max)= 27.41

R(reflections)= 0.0742( 4657) wR2(reflections)= 0.2184( 6805)

S = 1.049 Npar= 315

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
PLAT731_ALERT_1_A Bond    Calc     0.87(4), Rep  0.8702(13) ......       9.90 su-Rat
              N4   -H4N     1.555   1.555                                       
PLAT731_ALERT_1_A Bond    Calc     0.87(3), Rep  0.8702(14) ......       9.90 su-Rat
              N7   -H7N     1.555   1.555                                       
Alert level B
SHFSU01_ALERT_2_B  The absolute value of parameter shift to su ratio > 0.10
            Absolute value of the parameter shift to su ratio given   0.121
            Additional refinement cycles may be required.
PLAT080_ALERT_2_B Maximum Shift/Error ............................       0.12       
PLAT230_ALERT_2_B Hirshfeld Test Diff for    Cl2    -   P2      ..      15.25 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    Cl5    -   P5      ..       7.46 su    
PLAT230_ALERT_2_B Hirshfeld Test Diff for    Cl7    -   P6      ..      34.38 su    
Alert level C
DIFMN02_ALERT_2_C  The minimum difference density is < -0.1*ZMAX*0.75
            _refine_diff_density_min given =     -1.443
            Test value =     -1.275
DIFMN03_ALERT_1_C  The minimum difference density is < -0.1*ZMAX*0.75
            The relevant atom site should be identified.
DIFMX01_ALERT_2_C  The maximum difference density is > 0.1*ZMAX*0.75
            _refine_diff_density_max given =      1.676
            Test value =      1.275
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   0.115
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.12       
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............       1.68 e/A**3
PLAT098_ALERT_2_C Minimum (Negative) Residual Density ............      -1.44 e/A**3
PLAT230_ALERT_2_C Hirshfeld Test Diff for    Cl6    -   P5      ..       6.47 su    
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C2     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C9     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P2     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P3     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P5     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P6     
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          9       
PLAT431_ALERT_2_C Short Inter HL..A Contact  Cl3    ..  N10     ..       3.22 Ang.  
Alert level G
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    2
           From the CIF: _chemical_formula_sum  C10 H22 Cl8 N10 O0 P6
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C         20.00     20.00    0.00
           H         44.00     44.00    0.00
           Cl        16.00     16.00    0.00
           N         20.00     20.00    0.00
           O          2.00      0.00    2.00
           P         12.00     12.00    0.00
   2 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  18 ALERT level C = Check and explain
   2 ALERT level G = General alerts; check

   7 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
   3 ALERT type 3 Indicator that the structure quality may be low
   0 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 03src0073 - ellipsoid plot

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