checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src0169
Bond precision: C-C = 0.0055 A Wavelength=0.71073
Cell: a=8.4342(3) b=7.2543(2) c=9.6610(3)
alpha=90 beta=103.079(2) gamma=90
Temperature: 120 K
Calculated Reported
Volume 575.77(3) 575.73(3)
Space group P 21 P21
Hall group P 2yb ?
Moiety formula C8 H14 N O2 Si, I ?
Sum formula C8 H14 I N O2 Si C8 H14 I N O2 Si
Mr 311.19 311.19
Dx,g cm-3 1.795 1.795
Z 2 2
Mu (mm-1) 2.857 2.857
F000 304.0 304.0
F000' 303.32
h,k,lmax 10,9,12 10,9,12
Nref 1431[ 2654] 2582
Tmin,Tmax 0.604,0.892 0.627,0.894
Tmin' 0.592
Correction method= MULTI-SCAN
Data completeness= 1.80/0.97 Theta(max)= 27.470
R(reflections)= 0.0242( 2426) wR2(reflections)= 0.0495( 2582)
S = 1.030 Npar= 121

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

Alert level A PLAT150_ALERT_1_A Volume as Calculated Differs from that Given ... 575.73 Ang-3
Alert level B PLAT111_ALERT_2_B ADDSYM Detects (Pseudo) Centre of Symmetry ..... 100 PerFi PLAT112_ALERT_2_B ADDSYM Detects Additional (Pseudo) Symm. Elem... m
Alert level C STRVA01_ALERT_4_C Flack test results are ambiguous. From the CIF: _refine_ls_abs_structure_Flack 0.480 From the CIF: _refine_ls_abs_structure_Flack_su 0.040 PLAT033_ALERT_4_C Flack Parameter Value Deviates from Zero ....... 0.48 PLAT732_ALERT_1_C Angle Calc 118.1(5), Rep 118.13(16) ...... 3.12 su-Ra C9 -SI1 -C8 1.555 1.555 1.555 PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 2 I
Alert level G REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF. From the CIF: _diffrn_reflns_theta_max 27.47 From the CIF: _reflns_number_total 2582 Count of symmetry unique reflns 1431 Completeness (_total/calc) 180.43% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 1151 Fraction of Friedel pairs measured 0.804 Are heavy atom types Z>Si present yes
1 ALERT level A = In general: serious problem 2 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 2 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 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 12/11/2008; check.def file version of 12/11/2008
Datablock 2009src0169 - ellipsoid plot

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