checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 07skc0032p21c
Bond precision: C-C = 0.0062 A Wavelength=0.71073
Cell: a=13.5580(5) b=9.1910(3) c=25.2770(9)
alpha=90 beta=105.232(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 3039.15(19) 3039.15(18)
Space group P 21/c P21/c
Hall group -P 2ybc ?
Moiety formula 2(C8 H20 N), 2(C4 H5 O4), H2 O ?
Sum formula C24 H52 N2 O9 C24 H52 N2 O9
Mr 512.68 512.68
Dx,g cm-3 1.120 1.120
Z 4 4
Mu (mm-1) 0.084 0.084
F000 1128.0 1128.0
F000' 1128.60
h,k,lmax 17,11,32 17,11,32
Nref 6954 6913
Tmin,Tmax 0.995,0.999 0.988,0.999
Tmin' 0.987
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.994 Theta(max)= 27.480
R(reflections)= 0.1087( 3706) wR2(reflections)= 0.1961( 6913)
S = 1.170 Npar= 338

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 0.109 RINTA01_ALERT_3_C The value of Rint is greater than 0.10 Rint given 0.107 PLAT020_ALERT_3_C The value of Rint is greater than 0.10 ......... 0.11 PLAT082_ALERT_2_C High R1 Value .................................. 0.11 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.85 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.06 Ratio PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.27 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 6 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT180_ALERT_4_C Check Cell Rounding: # of Values Ending with 0 = 3 PLAT480_ALERT_4_C Long H...A H-Bond Reported H45A .. O34B .. 2.64 Ang. PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C8 H20 N PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 5 H2 O
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 0.987 PLAT343_ALERT_2_G Check sp3 Angle Range in Main Residue for .. C23 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 13 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 1 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 7 ALERT type 3 Indicator that the structure quality may be low 4 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 07skc0032p21c - ellipsoid plot

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