HTTP/1.1 200 OK Date: Tue, 27 Sep 2005 12:30:20 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: 02sjc002
Bond precision: C-C = 0.0037 A Wavelength=0.71073
Cell: a=11.3936(3) b=10.8972(3) c=19.5047(7)
alpha=90 beta=104.2390(10) gamma=90
Calculated Reported
Volume 2347.27(12) 2347.27(12)
Space group P 21 P2(1)
Hall group P 2yb ?
Moiety formula C27 H48 ?
Sum formula C27 H48 C27 H48
Mr 372.65 372.65
Dx,g cm-3 1.054 1.055
Z 4 4
Mu (mm-1) 0.058 0.058
F000 840.0 840.0
F000' 840.26
h,k,lmax 14,14,25 14,14,25
Nref 5659(10748) 9278
Tmin,Tmax 0.977,0.998 0.977,0.998
Tmin' 0.977
Correction method= 'MULTI-SCAN'
Data completeness= 1.64( 0.86) Theta(max)= 27.49
R(reflections)= 0.0616( 5989) wR2(reflections)= 0.1369( 9278)
S = 0.992 Npar= 498

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

Alert level A PLAT035_ALERT_1_A No _chemical_absolute_configuration info given . ?
Alert level B DIFMN02_ALERT_2_B The minimum difference density is < -0.1*ZMAX*1.00 _refine_diff_density_min given = -0.624 Test value = -0.600 DIFMX01_ALERT_2_B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 0.629 Test value = 0.600 PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . ! PLAT097_ALERT_2_B Maximum (Positive) Residual Density ............ 0.63 e/A**3 PLAT098_ALERT_2_B Minimum (Negative) Residual Density ............ -0.62 e/A**3
Alert level C DIFMN03_ALERT_1_C The minimum difference density is < -0.1*ZMAX*0.75 The relevant atom site should be identified. DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. STRVA01_ALERT_2_C Chirality of atom sites is inverted? From the CIF: _refine_ls_abs_structure_Flack 2.000 From the CIF: _refine_ls_abs_structure_Flack_su 5.000 PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 5.00 PLAT033_ALERT_2_C Flack Parameter Value Deviates from Zero ....... 2.00 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT720_ALERT_4_C Number of Unusual/Non-Standard Label(s) ........ 24
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 27.49 From the CIF: _reflns_number_total 9278 Count of symmetry unique reflns 5659 Completeness (_total/calc) 163.95% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3619 Fraction of Friedel pairs measured 0.640 Are heavy atom types Z>Si present no
1 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 7 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 0 ALERT type 3 Indicator that the structure quality may be low 4 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 02sjc002 - ellipsoid plot

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