HTTP/1.1 200 OK Date: Tue, 20 Sep 2005 16:00:52 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: 01sot191
Bond precision: C-C = 0.0125 A Wavelength=0.71073
Cell: a=32.285(2) b=11.8982(6) c=19.8475(11)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 7624.1(7) 7624.2(8)
Space group P b c n Pbcn
Hall group -P 2n 2ab ?
Moiety formula C30 H21 N5 O6 ?
Sum formula C30 H21 N5 O6 C45 H31.50 N7.50 O9
Mr 547.52 821.28
Dx,g cm-3 1.431 1.431
Z 12 8
Mu (mm-1) 0.102 0.102
F000 3408.0 3408.0
F000' 3409.65
h,k,lmax 38,14,23 38,14,23
Nref 6735 5946
Tmin,Tmax 0.995,0.998 0.994,0.998
Tmin' 0.994
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.88 Theta(max)= 25.02
R(reflections)= 0.0941( 1689) wR2(reflections)= 0.1634( 5946)
S = 0.958 Npar= 555

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

Alert level A RINTA01_ALERT_3_A The value of Rint is greater than 0.20 Rint given 0.407 PLAT020_ALERT_3_A The value of Rint is greater than 0.10 ......... 0.41 PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low .... 28 Perc. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.88 PLAT213_ALERT_2_A Atom C9 has ADP max/min Ratio ............. 7.10 oblate
Alert level B REFLT03_ALERT_3_B Reflection count < 90% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 25.02 From the CIF: _diffrn_reflns_theta_full 25.02 From the CIF: _reflns_number_total 5946 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 6735 Completeness (_total/calc) 88.29% PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low .... 0.88 PLAT340_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ... 12
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 1.50 Ratio PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? PLAT213_ALERT_2_C Atom C16 has ADP max/min Ratio ............. 3.10 oblate PLAT420_ALERT_2_C D-H Without Acceptor N2 - H2A ... ? PLAT420_ALERT_2_C D-H Without Acceptor N4 - H4 ... ? PLAT420_ALERT_2_C D-H Without Acceptor N7 - H7 ... ? PLAT432_ALERT_2_C Short Inter X...Y Contact C12 .. C37 .. 3.19 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C30 H21 N5 O6
5 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 4 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 7 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 01sot191 - ellipsoid plot

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