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 = 0.0174 A Wavelength=0.71073
Cell: a=10.7863(9) b=18.4652(15) c=19.0801(19)
alpha=68.711(4) beta=81.679(5) gamma=82.351(7)
Temperature: 120 K
Calculated Reported
Volume 3490.2(5) 3490.2(5)
Space group P -1 P-1
Hall group -P 1 -P 1
Moiety formula C104 H96 Cl40 O28 Si8 ?
Sum formula C104 H96 Cl40 O28 Si8 C104 H96 Cl40 O28 Si8
Mr 3436.53 3436.53
Dx,g cm-3 1.635 1.635
Z 1 1
Mu (mm-1) 0.910 0.910
F000 1736.0 1736.0
F000' 1743.14
h,k,lmax 14,24,24 13,23,24
Nref 16097 12068
Tmin,Tmax 0.880,0.973 0.883,0.973
Tmin' 0.880
Correction method= MULTI-SCAN
Data completeness= 0.750 Theta(max)= 27.550
R(reflections)= 0.0794( 3235) wR2(reflections)= 0.1680( 12068)
S = 0.859 Npar= 819

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 A REFLT03_ALERT_3_A Reflection count < 85% complete (theta max?) From the CIF: _diffrn_reflns_theta_max 27.55 From the CIF: _diffrn_reflns_theta_full 27.55 From the CIF: _reflns_number_total 12068 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 16097 Completeness (_total/calc) 74.97% PLAT026_ALERT_3_A Ratio Observed / Unique Reflections too Low .... 27 Perc. PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.75
Alert level B RINTA01_ALERT_3_B The value of Rint is greater than 0.18 Rint given 0.246 PLAT020_ALERT_3_B The value of Rint is greater than 0.12 ......... 0.25 PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 17
Alert level C PLAT230_ALERT_2_C Hirshfeld Test Diff for Cl12 -- C12 .. 5.44 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C6 -- C7 .. 5.06 su PLAT230_ALERT_2_C Hirshfeld Test Diff for C34 -- C35 .. 5.77 su PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C37 PLAT431_ALERT_2_C Short Inter HL..A Contact Cl10 .. O13 .. 3.12 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Cl38 .. O11 .. 3.04 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact Cl10 .. C46 .. 3.24 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference Cl37 -- C37 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference Cl38 -- C38 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference Cl48 -- C48 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference O8 -- C7 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference O10 -- C21 .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference O11 -- C33 .. 0.15 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C3 -- C4 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C3 -- C5 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C3 -- C6 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C8 -- C13 .. 0.23 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C9 -- C10 .. 0.17 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C10 -- C11 .. 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C19 -- C20 .. 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C23 -- C24 .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C25 -- C26 .. 0.18 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C29 -- C30 .. 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C35 -- C36 .. 0.21 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C37 -- C38 .. 0.19 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C47 -- C48 .. 0.16 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C50 -- C51 .. 0.20 Ang.
3 ALERT level A = In general: serious problem 3 ALERT level B = Potentially serious problem 27 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 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 20 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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