checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2007src1051
Bond precision: C-C = 0.0045 A Wavelength=0.71073
Cell: a=14.7643(7) b=13.3490(6) c=10.3953(3)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 2048.80(15) 2048.80(15)
Space group P n a 21 Pna2(1)
Hall group P 2c -2n ?
Moiety formula C22 H28 Cl N O2 S ?
Sum formula C22 H28 Cl N O2 S C22 H28 Cl N O2 S
Mr 405.97 405.96
Dx,g cm-3 1.316 1.316
Z 4 4
Mu (mm-1) 0.306 0.306
F000 864.0 864.0
F000' 865.39
h,k,lmax 19,17,13 19,17,13
Nref 2475[ 4690] 4515
Tmin,Tmax 0.941,0.997 0.941,0.997
Tmin' 0.941
Correction method= AbsCorr=MULTI-SCAN
Data completeness= 1.82[0.96] Theta(max)= 27.480
R(reflections)= 0.0504( 3393) wR2(reflections)= 0.1143( 4515)
S = 1.052 Npar= 246

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

Alert level C PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 5 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
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 27.48 From the CIF: _reflns_number_total 4515 Count of symmetry unique reflns 2475 Completeness (_total/calc) 182.42% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2040 Fraction of Friedel pairs measured 0.824 Are heavy atom types Z>Si present yes PLAT792_ALERT_1_G Check the Absolute Configuration of C1 = ... R PLAT792_ALERT_1_G Check the Absolute Configuration of C2 = ... S PLAT792_ALERT_1_G Check the Absolute Configuration of C5 = ... R
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 1 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 29/04/2008; check.def file version of 22/04/2008
Datablock 2007src1051 - ellipsoid plot

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