checkCIF/PLATON report (basic structural check)

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Datablock: 07skc0018pna21
Bond precision: C-C = 0.0053 A Wavelength=0.71073
Cell: a=11.5504(7) b=22.2264(10) c=6.6309(4)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 1702.31(16) 1702.31(16)
Space group P n a 21 Pna21
Hall group P 2c -2n ?
Moiety formula C8 H20 N, C7 H11 O4 ?
Sum formula C15 H31 N O4 C15 H31 N O4
Mr 289.41 289.41
Dx,g cm-3 1.129 1.129
Z 4 4
Mu (mm-1) 0.080 0.080
F000 640.0 640.0
F000' 640.31
h,k,lmax 14,28,8 14,28,8
Nref 2121[ 3904] 2855
Tmin,Tmax 0.990,0.997 0.986,0.997
Tmin' 0.986
Correction method= AbsCorr=MULTI-SCAN
Data completeness= 1.35[0.73] Theta(max)= 27.480
R(reflections)= 0.0635( 2263) wR2(reflections)= 0.1345( 2855)
S = 1.111 Npar= 192

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

Alert level B PLAT024_ALERT_4_B Merging of Friedel Pairs is STRONGLY Indicated . !
Alert level C STRVA01_ALERT_2_C Chirality of atom sites is inverted? From the CIF: _refine_ls_abs_structure_Flack 1.000 From the CIF: _refine_ls_abs_structure_Flack_su 2.000 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 5 PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 2.00 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1 C8 H20 N
Alert level G REFLT03_ALERT_4_G ALERT: MoKa measured Friedel data cannot be used to determine absolute structure in a light-atom study EXCEPT under VERY special conditions. It is preferred that Friedel data is merged in such cases. From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 2855 Count of symmetry unique reflns 2121 Completeness (_total/calc) 134.61% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 734 Fraction of Friedel pairs measured 0.346 Are heavy atom types Z>Si present no
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 1 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 1 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 07skc0018pna21 - ellipsoid plot

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