HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 14:16:09 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: 00mau002

Bond precision: C-C = 0.0033 A Wavelength=0.71073

`Cell:`	`a=7.1328(14)`	`b=20.699(4)`	`c=7.1455(14)`
	`alpha=90`	`beta=116.17(3)`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`946.8(4)`	`946.8(3)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C12 H18 Cl2 N6 O6 Pd`	`?`
`Sum formula`	`C12 H18 Cl2 N6 O6 Pd`	`C12 H18 Cl2 N6 O6 Pd`
`Mr`	`519.64`	`519.62`
`Dx,g cm-3`	`1.823`	`1.823`
`Z`	`2`	`2`
`Mu (mm-1)`	`1.305`	`1.305`
`F000`	`520.0`	`520.0`
`F000'`	`518.79`
`h,k,lmax`	`9,26,9`	`9,26,9`
`Nref`	`2178`	`2165`
`Tmin,Tmax`	`0.758,0.937`
`Tmin'`	`0.758`

Correction method= Not given

Data completeness= Ratio = 0.99 Theta(max)= 27.51

R(reflections)= 0.0229( 1872) wR2(reflections)= 0.0572( 2165)

S = 0.959 Npar= 161

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
ABSTM02_ALERT_3_A  Tmin and Tmax not reported, even though the correction
               is not set as 'none'.
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   0.561
            Additional refinement cycles may be required.
PLAT080_ALERT_2_A Maximum Shift/Error ............................       0.56       
Alert level C
PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent .....          ?
PLAT164_ALERT_4_C Nr. of Refined C-H H-Atoms in Heavy-At Struct...          8       
PLAT199_ALERT_1_C Check the Reported _cell_measurement_temperature        293 K     
PLAT200_ALERT_1_C Check the Reported _diffrn_ambient_temperature .        293 K     
PLAT354_ALERT_3_C Short   O-H Bond (0.82A)   O3     -   H3O    ...       0.71 Ang.  
   3 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 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
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 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 00mau002 - ellipsoid plot

Download CIF editor (enCIFer) from the CCDC
Test a new CIF entry