checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s93
Bond precision: C-C = 0.0300 A Wavelength=0.71073
Cell: a=17.4597(7) b=17.3538(7) c=28.3363(14)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 8585.7(6) 8585.7(6)
Space group P b c a Pbca
Hall group -P 2ac 2ab -P 2ac 2ab
Moiety formula C24 H36 O18 Si12 ?
Sum formula C24 H36 O18 Si12 C24 H36 O18 Si12
Mr 949.61 949.61
Dx,g cm-3 1.469 1.469
Z 8 8
Mu (mm-1) 0.429 0.429
F000 3936.0 3936.0
F000' 3945.53
h,k,lmax 20,20,33 20,20,33
Nref 7594 7552
Tmin,Tmax 0.902,0.958 0.900,0.958
Tmin' 0.898
Correction method= MULTI-SCAN
Data completeness= 0.994 Theta(max)= 25.020
R(reflections)= 0.1434( 3039) wR2(reflections)= 0.3783( 7552)
S = 1.037 Npar= 487

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

Alert level A RINTA01_ALERT_3_A The value of Rint is greater than 0.25 Rint given 0.338 PLAT020_ALERT_3_A The value of Rint is greater than 0.12 ......... 0.34 PLAT213_ALERT_2_A Atom C17 has ADP max/min Ratio ..... 6.90 prola PLAT220_ALERT_2_A Large Non-Solvent C Ueq(max)/Ueq(min) ... 5.16 Ratio PLAT222_ALERT_3_A Large Non-Solvent H Ueq(max)/Ueq(min) ... 5.41 Ratio
Alert level B RFACR01_ALERT_3_B The value of the weighted R factor is > 0.35 Weighted R factor given 0.378 PLAT084_ALERT_2_B High R2 Value .................................. 0.38 PLAT213_ALERT_2_B Atom C22 has ADP max/min Ratio ..... 4.30 prola PLAT230_ALERT_2_B Hirshfeld Test Diff for C11 -- C12 .. 7.87 su PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 30 PLAT234_ALERT_4_B Large Hirshfeld Difference C9 -- C10 .. 0.27 Ang.
Alert level C RFACG01_ALERT_3_C The value of the R factor is > 0.10 R factor given 0.143 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 40 Perc. PLAT082_ALERT_2_C High R1 Value .................................. 0.14 PLAT213_ALERT_2_C Atom C7 has ADP max/min Ratio ..... 3.40 oblat PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Si6 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C11 PLAT234_ALERT_4_C Large Hirshfeld Difference Si6 -- C11 .. 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference Si9 -- O14 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C15 -- C16 .. 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C19 -- C20 .. 0.24 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C21 -- C22 .. 0.21 Ang. PLAT731_ALERT_1_C Bond Calc 1.27(4), Rep 1.266(19) ...... 2.11 su-Ra C11 -C12 1.555 1.555
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 250.40 PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for O10 163.60 Deg. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 1
5 ALERT level A = In general: serious problem 6 ALERT level B = Potentially serious problem 12 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 11 ALERT type 2 Indicator that the structure model may be wrong or deficient 8 ALERT type 3 Indicator that the structure quality may be low 6 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 13/08/2009; check.def file version of 12/08/2009
Datablock s93 - ellipsoid plot

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