checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 2007may0014
Bond precision: C-C = 0.0090 A Wavelength=0.71073
Cell: a=14.2845(8) b=5.4226(2) c=22.7593(14)
alpha=90 beta=90 gamma=90
Calculated Reported
Volume 1762.92(16) 1762.92(16)
Space group P b c a Pbca
Hall group -P 2ac 2ab ?
Moiety formula C10 H9 N O S ?
Sum formula C10 H9 N O S C10 H9 N O S
Mr 191.25 191.24
Dx,g cm-3 1.441 1.441
Z 8 8
Mu (mm-1) 0.320 0.320
F000 800.0 800.0
F000' 801.28
h,k,lmax 18,7,29 18,6,29
Nref 2017 1999
Tmin,Tmax 0.992,0.997 0.933,0.997
Tmin' 0.932
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.991 Theta(max)= 27.500
R(reflections)= 0.1062( 1065) wR2(reflections)= 0.1995( 1999)
S = 1.179 Npar= 121

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

Alert level C RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.106 RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.129 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.13 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT082_ALERT_2_C High R1 Value .................................. 0.11 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 9 PLAT737_ALERT_1_C D...A Calc 2.876(8), Rep 2.877(3) ...... 2.67 su-Ra O1 -O1 1.555 7.755
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 7 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 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 5 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 2007may0014 - ellipsoid plot

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