HTTP/1.1 200 OK Date: Wed, 31 Jan 2007 13:13:32 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: 2007src0011
Bond precision: C-C = 0.0022 A Wavelength=0.71073
Cell: a=11.4912(1) b=11.4912(1) c=16.7890(2)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 2216.95(4) 2216.95(4)
Space group P 41 P4(1)
Hall group P 4w ?
Moiety formula C18 H24 N5 O2 P3 S2 ?
Sum formula C18 H24 N5 O2 P3 S2 C18 H24 N5 O2 P3 S2
Mr 499.47 499.45
Dx,g cm-3 1.497 1.496
Z 4 4
Mu (mm-1) 0.483 0.483
F000 1040.0 1040.0
F000' 1042.49
h,k,lmax 14,14,21 14,14,21
Nref 2626( 5078) 5057
Tmin,Tmax 0.805,0.824 0.812,0.830
Tmin' 0.805
Correction method= 'MULTI-SCAN'
Data completeness= 1.93(1.00) Theta(max)= 27.500
R(reflections)= 0.0188( 4976) wR2(reflections)= 0.0494( 5057)
S = 1.039 Npar= 279

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

Alert level A PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
Alert level C PLAT141_ALERT_4_C su on a - Axis Small or Missing (x 100000) ..... 10 Ang. PLAT180_ALERT_3_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT420_ALERT_2_C D-H Without Acceptor N4 - H4N ... ?
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.50 From the CIF: _reflns_number_total 5057 Count of symmetry unique reflns 2626 Completeness (_total/calc) 192.57% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2431 Fraction of Friedel pairs measured 0.926 Are heavy atom types Z>Si present yes PLAT791_ALERT_1_G Confirm the Absolute Configuration of P2 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of P3 = . S
1 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 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 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 2007src0011 - ellipsoid plot

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