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 = 0.0049 A Wavelength=0.71073
Cell: a=18.8487(4) b=17.6656(4) c=17.0546(4)
alpha=90 beta=104.054(1) gamma=90
Temperature: 120 K
Calculated Reported
Volume 5508.8(2) 5508.8(2)
Space group C 2/c C2/c
Hall group -C 2yc -C 2yc
Moiety formula C24 H48 Co2 N18, C2 F6 O6 S2, 2(C F3 O3 S), 2(C H3 N O2) ?
Sum formula C30 H54 Co2 F12 N20 O16 S4 C30 H54 Co2 F12 N20 O16 S4
Mr 1425.07 1425.03
Dx,g cm-3 1.718 1.718
Z 4 4
Mu (mm-1) 0.875 0.875
F000 2912.0 2912.0
F000' 2918.49
h,k,lmax 24,22,22 24,22,22
Nref 6311 6299
Tmin,Tmax 0.939,0.983 0.831,0.983
Tmin' 0.825
Correction method= MULTI-SCAN
Data completeness= 0.998 Theta(max)= 27.460
R(reflections)= 0.0549( 4660) wR2(reflections)= 0.1389( 6299)
S = 1.024 Npar= 460

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 C RINTA01_ALERT_3_C The value of Rint is greater than 0.12 Rint given 0.140 PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 -- N3 .. 6.34 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 -- N22 .. 5.09 su PLAT232_ALERT_2_C Hirshfeld Test Diff (M-X) Co1 -- N23 .. 5.67 su PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.50 PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O51A PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O51B PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O52A PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O53B PLAT432_ALERT_2_C Short Inter X...Y Contact O51A .. C13 .. 2.95 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact O51A .. C12 .. 2.98 Ang. PLAT153_ALERT_1_C The su's on the Cell Axes are Equal (x 100000) 40 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of C41 PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of N31
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 15.52 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 13.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 57 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 14 ALERT level C = Check and explain 4 ALERT level G = General alerts; check 1 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 3 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 1 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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