checkCIF/PLATON report (basic structural check)

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Datablock: ssg0302
Bond precision: C-C = 0.0030 A Wavelength=0.69110
Cell: a=23.089(7) b=6.403(2) c=18.496(6)
alpha=90 beta=94.025(3) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2727.7(15) 2727.7(15)
Space group C 2 C2
Hall group C 2y ?
Moiety formula 4(C8 H20 N), C5 H8 O4, 2(C5 H6 O4) ?
Sum formula C47 H100 N4 O12 C47 H100 N4 O12
Mr 913.31 913.31
Dx,g cm-3 1.112 1.112
Z 2 2
Mu (mm-1) 0.093 0.079
F000 1012.0 1012.0
F000' 1011.86
h,k,lmax 29,8,24 29,8,24
Nref 3419[ 6277] 6130
Correction method= Not given
Data completeness= 1.79[0.98] Theta(max)= 26.660
R(reflections)= 0.0498( 5380) wR2(reflections)= 0.1331( 6130)
S = 1.029 Npar= 305

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 1.700 From the CIF: _refine_ls_abs_structure_Flack_su 0.900 PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.52 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.50 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for O5B -- C5 .. 5.93 su PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 0.90 PLAT033_ALERT_4_C Flack Parameter Value Deviates from Zero ....... 1.70 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 3 C5 H8 O4
Alert level G ABSMU_01 Radiation type not identified. Calculation of _exptl_absorpt_correction_mu not performed. 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 26.66 From the CIF: _reflns_number_total 6130 Count of symmetry unique reflns 3419 Completeness (_total/calc) 179.29% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 2711 Fraction of Friedel pairs measured 0.793 Are heavy atom types Z>Si present no
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 0 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 1 ALERT type 3 Indicator that the structure quality may be low 5 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 ssg0302 - ellipsoid plot

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