HTTP/1.1 200 OK Date: Wed, 28 Mar 2007 14:29:19 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: 2007src0400
Bond precision: C-C = 0.0026 A Wavelength=0.71073
Cell: a=8.6518(1) b=11.3633(1) c=16.0178(2)
alpha=90 beta=102.006(1) gamma=90
Calculated Reported
Volume 1540.31(3) 1540.31(3)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C12 H26 Cl8 N8 P6 ?
Sum formula C12 H26 Cl8 N8 P6 C12 H26 Cl8 N8 P6
Mr 751.83 751.83
Dx,g cm-3 1.621 1.621
Z 2 2
Mu (mm-1) 1.064 1.064
F000 760.0 760.0
F000' 763.68
h,k,lmax 11,14,20 11,14,20
Nref 3542 3526
Tmin,Tmax 0.689,0.727 0.592,0.741
Tmin' 0.563
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.995 Theta(max)= 27.500
R(reflections)= 0.0284( 3218) wR2(reflections)= 0.0726( 3526)
S = 1.070 Npar= 155

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level C PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 0.98 PLAT142_ALERT_4_C su on b - Axis Small or Missing (x 100000) ..... 10 Ang. PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.80 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.45 Ratio PLAT322_ALERT_2_C Check Hybridisation of P1 in Main Residue . ? PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 42.83 Deg. N4 -P1 -P1 1.555 1.555 3.665 PLAT779_ALERT_2_C Suspect or Irrelevant (Bond) Angle in CIF ...... 42.74 Deg. N4 -P1 -P1 3.665 1.555 3.665
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 8 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 2 ALERT type 4 Improvement, methodology, query or suggestion 0 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 14/11/2006; check.def file version of 13/11/2006
Datablock 2007src0400 - ellipsoid plot

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