checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2007may0010
Bond precision: C-C = 0.0054 A Wavelength=0.71073
Cell: a=15.3278(4) b=4.3325(2) c=15.1614(5)
alpha=90 beta=108.576(2) gamma=90
Calculated Reported
Volume 954.38(6) 954.38(6)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C10 H8 Cl N O S ?
Sum formula C10 H8 Cl N O S C10 H8 Cl N O S
Mr 225.69 225.68
Dx,g cm-3 1.571 1.571
Z 4 4
Mu (mm-1) 0.579 0.579
F000 464.0 464.0
F000' 465.24
h,k,lmax 19,5,19 19,5,19
Nref 2194 2170
Tmin,Tmax 0.986,0.994 0.855,0.994
Tmin' 0.850
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.989 Theta(max)= 27.500
R(reflections)= 0.0623( 1669) wR2(reflections)= 0.1425( 2170)
S = 1.112 Npar= 131

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

Alert level C DIFMX01_ALERT_2_C The maximum difference density is > 0.1*ZMAX*0.75 _refine_diff_density_max given = 1.430 Test value = 1.275 DIFMX02_ALERT_1_C The maximum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 3.62 PLAT097_ALERT_2_C Maximum (Positive) Residual Density ............ 1.43 e/A** PLAT322_ALERT_2_C Check Hybridisation of S1 in Main Residue . ? PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 5 PLAT731_ALERT_1_C Bond Calc 0.82(4), Rep 0.828(19) ...... 2.11 su-Ra O1 -H1O 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.82(4), Rep 0.828(19) ...... 2.11 su-Ra O1 -H1O 1.555 1.555
Alert level G 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 8 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 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 27/11/2007; check.def file version of 27/11/2007
Datablock 2007may0010 - ellipsoid plot

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