HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 13:06:06 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: 01cce002
Bond precision: C-C = 0.0063 A Wavelength=0.71073
Cell: a=6.9597(14) b=26.611(5) c=12.101(2)
alpha=90 beta=105.14(3) gamma=90
Calculated Reported
Volume 2163.4(8) 2163.3(7)
Space group P 21/n P2(1)/n
Hall group -P 2yn ?
Moiety formula C22 H28 N4 O2 ?
Sum formula C22 H28 N4 O2 C22 H28 N4 O2
Mr 380.48 380.48
Dx,g cm-3 1.168 1.168
Z 4 4
Mu (mm-1) 0.077 0.077
F000 816.0 816.0
F000' 816.31
h,k,lmax 7,29,13 7,29,13
Nref 3111 3097
Tmin,Tmax 0.992,0.992 0.992,0.992
Tmin' 0.992
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 1.00 Theta(max)= 23.24
R(reflections)= 0.0650( 1640) wR2(reflections)= 0.2106( 3097)
S = 0.941 Npar= 258

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

Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.24 Deg. PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.64 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.05 Ratio PLAT242_ALERT_2_A Check Low Ueq as Compared to Neighbors for C19
Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5552 PLAT230_ALERT_2_B Hirshfeld Test Diff for C18 - C19 .. 9.06 su
Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.106 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.11 PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 2.50 Sigma PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C18 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C15 PLAT320_ALERT_2_C Check Hybridisation of C18 in Main Residue . ? PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6 PLAT420_ALERT_2_C D-H Without Acceptor N4 - H4N ... ?
4 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 6 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 01cce002 - ellipsoid plot

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