checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2008src1284p21c
Bond precision: C-C = 0.0070 A Wavelength=0.71073
Cell: a=13.2331(6) b=11.7105(6) c=10.2193(5)
alpha=90 beta=99.664(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1561.17(13) 1561.17(13)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula C9 H15 N4 O2 S, C H3 O3 S, H2 O ?
Sum formula C10 H20 N4 O6 S2 C10 H20 N4 O6 S2
Mr 356.44 356.42
Dx,g cm-3 1.516 1.516
Z 4 4
Mu (mm-1) 0.375 0.375
F000 752.0 752.0
F000' 753.34
h,k,lmax 17,15,13 17,15,13
Nref 3575 3546
Tmin,Tmax 0.991,0.996 0.974,0.996
Tmin' 0.974
Correction method= MULTI-SCAN
Data completeness= 0.992 Theta(max)= 27.480
R(reflections)= 0.0893( 2282) wR2(reflections)= 0.1625( 3546)
S = 1.182 Npar= 209

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

Alert level B PLAT414_ALERT_2_B Short Intra D-H..H-X H8A .. H55 .. 1.86 Ang.
Alert level C PLAT083_ALERT_2_C SHELXL Second Parameter in WGHT unusually Large. 7.00 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 7 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT731_ALERT_1_C Bond Calc 0.85(4), Rep 0.841(19) ...... 2.11 su-Ra O1W -H2W 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.841(19) ...... 2.11 su-Ra O1W -H2W 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.841(19) ...... 2.11 su-Ra O1W -H2W 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C9 H15 N4 O2 S
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3
0 ALERT level A = In general: serious problem 1 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 2 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 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 12/11/2008; check.def file version of 12/11/2008
Datablock 2008src1284p21c - ellipsoid plot

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