HTTP/1.1 200 OK Date: Fri, 25 May 2007 11:17:17 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: s001
Bond precision: C-C = 0.0066 A Wavelength=0.71073
Cell: a=21.5033(15) b=6.2034(4) c=19.1972(13)
alpha=90 beta=114.465(7) gamma=90
Calculated Reported
Volume 2330.9(3) 2330.9(3)
Space group C 2/c C12/c1
Hall group -C 2yc ?
Moiety formula C27 H29 N O4 ?
Sum formula C27 H29 N O4 C27 H29 N O4
Mr 431.51 431.51
Dx,g cm-3 1.230 1.230
Z 4 4
Mu (mm-1) 0.082 0.082
F000 920.0 920.0
F000' 920.43
h,k,lmax 27,8,24 27,8,24
Nref 2678 2501
Tmin,Tmax 0.984,0.987 0.945,0.987
Tmin' 0.944
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.934 Theta(max)= 27.490
R(reflections)= 0.1161( 1582) wR2(reflections)= 0.3358( 2501)
S = 1.044 Npar= 149

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

Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.93 PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as . mixed
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 27.49 From the CIF: _diffrn_reflns_theta_full 27.49 From the CIF: _reflns_number_total 2501 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 2678 Completeness (_total/calc) 93.39% RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.116 RFACR01_ALERT_3_C The value of the weighted R factor is > 0.25 Weighted R factor given 0.336 RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.140 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.14 PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.93 PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.70 mm PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT082_ALERT_2_C High R1 Value .................................. 0.12 PLAT084_ALERT_2_C High R2 Value .................................. 0.34 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7
2 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 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 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 9 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

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 23/04/2007; check.def file version of 23/04/2007
Datablock s001 - ellipsoid plot

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