HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 12:41:27 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: 02sot007
Bond precision: C-C = 0.0056 A Wavelength=0.71073
Cell: a=13.2385(4) b=16.9228(5) c=15.0678(4)
alpha=90 beta=99.944(2) gamma=90
Calculated Reported
Volume 3324.96(17) 3324.96(17)
Space group P n Pn
Hall group P -2yac ?
Moiety formula C16 H36 N, C18 H12 Cl2 N3 O2 ?
Sum formula C34 H48 Cl2 N4 O2 C68 H96 CL4 N8 O4
Mr 615.66 1231.33
Dx,g cm-3 1.230 1.230
Z 4 2
Mu (mm-1) 0.231 0.231
F000 1320.0 1320.0
F000' 1321.61
h,k,lmax 15,20,17 15,20,17
Nref 5881(11742) 10094
Tmin,Tmax 0.966,0.977 0.966,0.977
Tmin' 0.966
Correction method= 'MULTI-SCAN'
Data completeness= 1.72( 0.86) Theta(max)= 25.03
R(reflections)= 0.0476( 7453) wR2(reflections)= 0.0984(10094)
S = 0.988 Npar= 766

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

Alert level A PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.08 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 6.38 Ratio
Alert level B PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C51
Alert level C PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT128_ALERT_4_C Non-standard setting of Space group Pc .... Pn PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C39 PLAT318_ALERT_2_C Check Hybridisation of N3 in Main Residue . ? PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6 PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C38 - C39 ... 1.41 Ang. PLAT360_ALERT_2_C Short C(sp3)-C(sp3) Bond C51 - C52 ... 1.36 Ang.
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 25.03 From the CIF: _reflns_number_total 10094 Count of symmetry unique reflns 5881 Completeness (_total/calc) 171.64% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 4213 Fraction of Friedel pairs measured 0.716 Are heavy atom types Z>Si present yes
3 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 9 ALERT level C = Check and explain 1 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 2 ALERT type 3 Indicator that the structure quality may be low 2 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 02sot007 - ellipsoid plot

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