checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 06skc0071p-1
Bond precision: C-C = 0.0177 A Wavelength=0.71073
Cell: a=9.300(2) b=11.925(3) c=15.450(4)
alpha=76.199(19) beta=74.813(13) gamma=89.758(17)
Temperature: 120 K
Calculated Reported
Volume 1602.8(7) 1602.7(7)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C8 H20 N, C6 H6 N O3 S ?
Sum formula C14 H26 N2 O3 S C14 H26 N2 O3 S
Mr 302.44 302.43
Dx,g cm-3 1.253 1.253
Z 4 4
Mu (mm-1) 0.211 0.211
F000 656.0 656.0
F000' 656.76
h,k,lmax 12,15,20 12,15,19
Nref 7343 7102
Tmin,Tmax 0.968,0.994 0.961,0.994
Tmin' 0.961
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.967 Theta(max)= 27.470
R(reflections)= 0.2106( 2916) wR2(reflections)= 0.3708( 7102)
S = 1.153 Npar= 373

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

Alert level A RFACG01_ALERT_3_A The value of the R factor is > 0.20 R factor given 0.211 RINTA01_ALERT_3_A The value of Rint is greater than 0.20 Rint given 0.231 PLAT020_ALERT_3_A The value of Rint is greater than 0.10 ......... 0.23 PLAT082_ALERT_2_A High R1 Value .................................. 0.21
Alert level B RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.371 PLAT084_ALERT_2_B High R2 Value .................................. 0.37 PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang ... 18
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 41 Perc. PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.97 PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.01 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT480_ALERT_4_C Long H...A H-Bond Reported H41C .. S32 .. 2.96 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C6 H6 N O3 S
4 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 ALERT type 2 Indicator that the structure model may be wrong or deficient 7 ALERT type 3 Indicator that the structure quality may be low 2 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 06skc0071p-1 - ellipsoid plot

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