checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: s92
Bond precision: C-C = 0.0065 A Wavelength=0.71073
Cell: a=7.9022(3) b=10.6116(4) c=15.3911(8)
alpha=104.3760(17) beta=91.5070(15) gamma=90.616(2)
Temperature: 293 K
Calculated Reported
Volume 1249.58(9) 1249.58(9)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C25 H31 N O6 Si ?
Sum formula C25 H31 N O6 Si C25 H31 N O6 Si
Mr 469.60 469.60
Dx,g cm-3 1.248 1.248
Z 2 2
Mu (mm-1) 0.133 0.133
F000 500.0 500.0
F000' 500.40
h,k,lmax 9,12,18 9,12,18
Nref 4440 4205
Tmin,Tmax 0.992,0.993 0.983,0.991
Tmin' 0.987
Correction method= AbsCorr=MULTI-SCAN
Data completeness= Ratio = 0.947 Theta(max)= 25.050
R(reflections)= 0.0727( 1679) wR2(reflections)= 0.1274( 4205)
S = 1.220 Npar= 304

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

Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95 PLAT230_ALERT_2_B Hirshfeld Test Diff for Si1 -- O10 .. 18.77 su PLAT230_ALERT_2_B Hirshfeld Test Diff for O4 -- N1 .. 8.92 su PLAT230_ALERT_2_B Hirshfeld Test Diff for C10 -- C15 .. 17.89 su PLAT420_ALERT_2_B D-H Without Acceptor O10 - H10 ... ?
Alert level C REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 25.05 From the CIF: _diffrn_reflns_theta_full 25.00 From the CIF: _reflns_number_total 4205 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 4440 Completeness (_total/calc) 94.71% PLAT022_ALERT_3_C Ratio Unique / Expected Reflections too Low .... 0.95 PLAT026_ALERT_3_C Ratio Observed / Unique Reflections too Low .... 40 Perc. PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.50 PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 3.02 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.65 Ratio PLAT230_ALERT_2_C Hirshfeld Test Diff for N1 -- C22 .. 6.09 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C3 -- C14 .. 6.60 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for N1 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C22 PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 6
Alert level G PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 6 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT793_ALERT_4_G Check the Absolute Configuration of C3 ..... R PLAT793_ALERT_4_G Check the Absolute Configuration of C12 ..... S
0 ALERT level A = In general: serious problem 5 ALERT level B = Potentially serious problem 12 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 2 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 7 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 29/04/2008; check.def file version of 22/04/2008
Datablock s92 - ellipsoid plot

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