HTTP/1.1 200 OK Date: Fri, 29 Jun 2007 13:14:43 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: 2007src0763
Bond precision: C-C = 0.0062 A Wavelength=0.71073
Cell: a=15.4076(3) b=12.9924(4) c=9.3800(3)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 1877.71(9) 1877.70(9)
Space group P n a 21 P na2(1)
Hall group P 2c -2n ?
Moiety formula C19 H28 Cl N O2 S ?
Sum formula C19 H28 Cl N O2 S C19 H28 Cl N O2 S
Mr 369.94 369.93
Dx,g cm-3 1.309 1.309
Z 4 4
Mu (mm-1) 0.326 0.326
F000 792.0 792.0
F000' 793.36
h,k,lmax 20,17,12 20,17,12
Nref 2530( 4777) 4506
Tmin,Tmax 0.962,0.968 0.652,0.746
Tmin' 0.925
Correction method= AbsCorr=MULTI-SCAN
Data completeness= 1.78(0.94) Theta(max)= 28.500
R(reflections)= 0.0699( 4215) wR2(reflections)= 0.1761( 4506)
S = 1.074 Npar= 220

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

Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.400 From the CIF: _refine_ls_abs_structure_Flack_su 0.120 PLAT062_ALERT_4_C Rescale T(min) & T(max) by ..................... 1.30 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 6
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 1.298 Tmax scaled 0.968 Tmin scaled 0.846 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 28.50 From the CIF: _reflns_number_total 4506 Count of symmetry unique reflns 2530 Completeness (_total/calc) 178.10% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1976 Fraction of Friedel pairs measured 0.781 Are heavy atom types Z>Si present yes PLAT033_ALERT_2_G Flack Parameter Value Deviates 2 * su from zero. 0.40 PLAT792_ALERT_1_G Check the Absolute Configuration of C2 = ... S PLAT792_ALERT_1_G Check the Absolute Configuration of C3 = ... S PLAT792_ALERT_1_G Check the Absolute Configuration of C4 = ... R PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 3 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 3 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 2007src0763 - ellipsoid plot

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