HTTP/1.1 200 OK Date: Fri, 23 Sep 2005 11:57:29 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: 01sot092
Bond precision: C-C = 0.0048 A Wavelength=0.71073
Cell: a=9.6860(2) b=18.6429(4) c=15.5603(3)
alpha=90 beta=104.503(5) gamma=90
Calculated Reported
Volume 2720.27(11) 2720.27(10)
Space group P 21/n P2(1)/n
Hall group -P 2yn ?
Moiety formula C30 H23 N3 O2, C2 H6 O S ?
Sum formula C32 H29 N3 O3 S C32 H29 N3 O3 S
Mr 535.65 535.64
Dx,g cm-3 1.308 1.308
Z 4 4
Mu (mm-1) 0.158 0.158
F000 1128.0 1128.0
F000' 1128.94
h,k,lmax 11,21,18 11,21,18
Nref 4640 4605
Tmin,Tmax 0.996,0.997 0.984,0.997
Tmin' 0.984
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.99 Theta(max)= 24.70
R(reflections)= 0.0616( 2619) wR2(reflections)= 0.1500( 4605)
S = 0.995 Npar= 355

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 ............ 24.70 Deg.
Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.15 Rint given 0.185 PLAT020_ALERT_3_B The value of Rint is greater than 0.10 ......... 0.19
Alert level C THETM01_ALERT_3_C The value of sine(theta_max)/wavelength is less than 0.590 Calculated sin(theta_max)/wavelength = 0.5879 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT420_ALERT_2_C D-H Without Acceptor N3 - H3A ... ?
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 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 5 ALERT type 3 Indicator that the structure quality may be low 0 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 01sot092 - ellipsoid plot

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