checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: s92
Bond precision: C-C = 0.0109 A Wavelength=0.71073
Cell: a=10.6038(12) b=11.3298(14) c=19.444(3)
alpha=86.132(5) beta=81.457(5) gamma=68.060(12)
Temperature: 120 K
Calculated Reported
Volume 2142.6(5) 2142.6(5)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C32 H48 O8 Si8 ?
Sum formula C32 H48 O8 Si8 C32 H48 O8 Si8
Mr 785.42 785.42
Dx,g cm-3 1.217 1.217
Z 2 2
Mu (mm-1) 0.293 0.293
F000 832.0 832.0
F000' 833.59
h,k,lmax 13,14,25 13,14,25
Nref 9922 5962
Tmin,Tmax 0.919,0.949 0.897,0.949
Tmin' 0.895
Correction method= MULTI-SCAN
Data completeness= 0.601 Theta(max)= 27.590
R(reflections)= 0.0751( 2567) wR2(reflections)= 0.1901( 5962)
S = 1.000 Npar= 453

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

Alert level A REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 27.59 From the CIF: _diffrn_reflns_theta_full 27.59 From the CIF: _reflns_number_total 5962 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 9922 Completeness (_total/calc) 60.09% PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.60
Alert level B PLAT220_ALERT_2_B Large Non-Solvent C Ueq(max)/Ueq(min) ... 4.67 Ratio PLAT222_ALERT_3_B Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.77 Ratio PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 11
Alert level C PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 43 Perc. PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.09 PLAT213_ALERT_2_C Atom C27 has ADP max/min Ratio ..... 3.10 prola PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Si5 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Si7 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for Si8 PLAT420_ALERT_2_C D-H Without Acceptor Si5 - H5S ... ? PLAT420_ALERT_2_C D-H Without Acceptor Si6 - H6S ... ? PLAT420_ALERT_2_C D-H Without Acceptor Si7 - H7S ... ? PLAT420_ALERT_2_C D-H Without Acceptor Si8 - H8S ... ? PLAT234_ALERT_4_C Large Hirshfeld Difference Si6 -- C27 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C19 -- C24 .. 0.17 Ang.
Alert level G PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for O1 166.40 Deg. PLAT396_ALERT_2_G Deviating Si-O-Si Angle from 150 Deg for O3 168.60 Deg. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 16
2 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 12 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 2 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 s92 - ellipsoid plot

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