checkCIF/PLATON report (basic structural check)

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Datablock: s92
Bond precision: C-C = 0.0090 A Wavelength=0.71073
Cell: a=10.60340(15) b=10.60340(15) c=6.3943(2)
alpha=90 beta=90 gamma=90
Temperature: 120 K
Calculated Reported
Volume 718.93(3) 718.92(2)
Space group P -4 21 m P -4 2(1) m
Hall group P -4 2ab P -4 2ab
Moiety formula C10 H22 Se Sn2 ?
Sum formula C10 H22 Se Sn2 C10 H22 Se Sn2
Mr 458.66 458.62
Dx,g cm-3 2.119 2.119
Z 2 2
Mu (mm-1) 5.970 5.970
F000 432.0 432.0
F000' 429.33
h,k,lmax 13,13,8 13,13,8
Nref 531[ 896] 896
Tmin,Tmax 0.147,0.434 0.199,0.489
Tmin' 0.084
Correction method= MULTI-SCAN
Data completeness= 1.69/1.00 Theta(max)= 27.570
R(reflections)= 0.0378( 895) wR2(reflections)= 0.0928( 896)
S = 1.221 Npar= 42

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

Alert level C RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.126 PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 9 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C1 - C2 ... 1.36 Ang. PLAT731_ALERT_1_C Bond Calc 1.413(7), Rep 1.413(15) ...... 2.14 su-Ra C2 -C2 1.555 3.655
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 27.57 From the CIF: _reflns_number_total 896 Count of symmetry unique reflns 531 Completeness (_total/calc) 168.74% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 365 Fraction of Friedel pairs measured 0.687 Are heavy atom types Z>Si present yes PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero ..... 0.12
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 4 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 2 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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