HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 10:02:12 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: 02src191

Bond precision: C-C = 0.0138 A Wavelength=0.71073

`Cell:`	`a=11.6573(13)`	`b=12.1713(12)`	`c=12.4865(15)`
	`alpha=86.561(4)`	`beta=85.943(5)`	`gamma=77.228(9)`

	`Calculated`	`Reported`
`Volume`	`1721.7(3)`	`1721.7(3)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`?`
`Moiety formula`	`2(C33 H25 N O2 Sb), Cu2 I4, 0.66(C H2 Cl2)`	`?`
`Sum formula`	`C66.66 H51.32 Cl1.32 Cu2 I4 N2 O4 Sb2`	`C33.33 H25.66 CL0.66 CU I2 N O2 SB`
`Mr`	`1869.35`	`934.66`
`Dx,g cm-3`	`1.803`	`1.803`
`Z`	`1`	`2`
`Mu (mm-1)`	`3.275`	`3.275`
`F000`	`891.7`	`892.0`
`F000'`	`889.76`
`h,k,lmax`	`15,15,16`	`14,15,16`
`Nref`	`7911`	`6303`
`Tmin,Tmax`	`0.630,0.822`	`0.590,0.828`
`Tmin'`	`0.560`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.80 Theta(max)= 27.50

R(reflections)= 0.0574( 4004) wR2(reflections)= 0.1455( 6303)

S = 1.039 Npar= 390

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
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           27.50
           From the CIF: _diffrn_reflns_theta_full          27.50
           From the CIF: _reflns_number_total               6303
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         7911
           Completeness (_total/calc)             79.67%
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   6.177
            Additional refinement cycles may be required.
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.80       
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.80       
PLAT031_ALERT_4_A Refined Extinction Parameter within Range ......       0.00 Sigma 
PLAT080_ALERT_2_A Maximum Shift/Error ............................       6.18       
PLAT214_ALERT_2_A Atom C34     (Anion/Solvent) ADP max/min Ratio         6.60 prolat
Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio 
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.16 Ratio 
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C34     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      11.00 Perc. 
PLAT333_ALERT_2_C Large Average Benzene C-C Dist.  C1     -C10           1.44 Ang.  
PLAT342_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...         14       
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1B    ...          ?       
   7 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 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
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   4 ALERT type 3 Indicator that the structure quality may be low
   4 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 02src191 - ellipsoid plot

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