checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 07skc0008c2c
Bond precision: C-C = 0.0070 A Wavelength=0.71073
Cell: a=24.5889(15) b=4.5855(3) c=18.7275(14)
alpha=90 beta=123.022(4) gamma=90
Temperature: 120 K
Calculated Reported
Volume 1770.5(2) 1770.5(2)
Space group C 2/c C2/c
Hall group -C 2yc ?
Moiety formula C6 H18 N2, C7 H10 O4, 2(H2 O) ?
Sum formula C13 H32 N2 O6 C13 H32 N2 O6
Mr 312.41 312.41
Dx,g cm-3 1.172 1.172
Z 4 4
Mu (mm-1) 0.091 0.091
F000 688.0 688.0
F000' 688.37
h,k,lmax 31,5,24 31,5,24
Nref 2014 1999
Tmin,Tmax 0.990,0.999 0.983,0.999
Tmin' 0.983
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.993 Theta(max)= 27.480
R(reflections)= 0.1036( 1148) wR2(reflections)= 0.1950( 1999)
S = 1.128 Npar= 105

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 0.104 RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.115 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.12 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 0.845(18) ...... 2.22 su-Ra O1W -H1W 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.84(7), Rep 0.832(19) ...... 3.68 su-Ra O1W -H2W 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.84(7), Rep 0.832(19) ...... 3.68 su-Ra O1W -H2W 1.555 1.555 PLAT735_ALERT_1_C D-H Calc 0.85(4), Rep 0.845(18) ...... 2.22 su-Ra O1W -H1W 1.555 1.555 PLAT736_ALERT_1_C H...A Calc 1.92(6), Rep 1.92(2) ...... 3.00 su-Ra H2W -O1A 1.555 1.555 PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.11 Ratio
Alert level G ABSTM02_ALERT_3_G When printed, the submitted absorption T values will be replaced by the scaled T values. Since the ratio of scaled T's is identical to the ratio of reported T values, the scaling does not imply a change to the absorption corrections used in the study. Ratio of Tmax expected/reported 1.000 Tmax scaled 0.999 Tmin scaled 0.983 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 6 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 6 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 07skc0008c2c - ellipsoid plot

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