HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 10:33:35 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: 01sot027
Bond precision: C-C = 0.0059 A Wavelength=0.71073
Cell: a=9.4890(9) b=9.4925(9) c=27.4534(5)
alpha=91.483(3) beta=88.321(3) gamma=73.520(4)
Calculated Reported
Volume 2368.7(3) 2368.7(3)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C30 H23 N3 O2 ?
Sum formula C30 H23 N3 O2 C30 H23 N3 O2
Mr 457.51 457.51
Dx,g cm-3 1.283 1.283
Z 4 4
Mu (mm-1) 0.082 0.082
F000 960.0 960.0
F000' 960.38
h,k,lmax 10,10,30 10,10,30
Nref 6834 6387
Tmin,Tmax 0.992,0.998 0.992,0.998
Tmin' 0.992
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 0.93 Theta(max)= 23.26
R(reflections)= 0.0622( 3762) wR2(reflections)= 0.1625( 6387)
S = 1.016 Npar= 632

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 ............ 23.26 Deg. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.94
Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5556
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 23.26 From the CIF: _diffrn_reflns_theta_full 23.26 From the CIF: _reflns_number_total 6387 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 6834 Completeness (_total/calc) 93.46% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.94 PLAT031_ALERT_4_C Refined Extinction Parameter within Range ...... 3.00 Sigma PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT155_ALERT_4_C The Triclinic Unitcell is NOT Reduced .......... ? PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6 PLAT420_ALERT_2_C D-H Without Acceptor N1 - H1 ... ? PLAT420_ALERT_2_C D-H Without Acceptor N3 - H3 ... ? PLAT420_ALERT_2_C D-H Without Acceptor N4 - H4 ... ? PLAT420_ALERT_2_C D-H Without Acceptor N6 - H6 ... ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 C30 H23 N3 O2
2 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 11 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 4 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 3 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 01sot027 - ellipsoid plot

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