checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2009src1136
Bond precision: C-C = 0.0096 A Wavelength=0.71073
Cell: a=8.8505(2) b=16.2148(5) c=16.5501(4)
alpha=96.967(1) beta=93.664(2) gamma=90.307(2)
Temperature: 120 K
Calculated Reported
Volume 2352.53(11) 2352.53(11)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula 3(C10 H8 S8), Cl4 Fe, H2 O ?
Sum formula C30 H26 Cl4 Fe O S24 C30 H26 Cl4 Fe O S24
Mr 1369.84 1369.60
Dx,g cm-3 1.934 1.933
Z 2 2
Mu (mm-1) 1.646 1.646
F000 1384.0 1384.0
F000' 1392.03
h,k,lmax 11,21,21 11,20,21
Nref 10760 10656
Tmin,Tmax 0.854,0.984 0.853,0.984
Tmin' 0.848
Correction method= MULTI-SCAN
Data completeness= 0.990 Theta(max)= 27.460
R(reflections)= 0.0814( 8378) wR2(reflections)= 0.1627( 10656)
S = 1.201 Npar= 548

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

Alert level C PLAT213_ALERT_2_C Atom C26 has ADP max/min Ratio ..... 3.30 oblat PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.01 PLAT341_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang .. 10 PLAT431_ALERT_2_C Short Inter HL..A Contact Cl3 .. S2 .. 3.39 Ang. PLAT244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors of Fe1 PLAT731_ALERT_1_C Bond Calc 0.86(7), Rep 0.86(2) ...... 3.50 su-Ra O1 -H1O 1.555 1.555 PLAT731_ALERT_1_C Bond Calc 0.86(7), Rep 0.86(2) ...... 3.50 su-Ra O1 -H2O 1.555 1.555
Alert level G PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 22.97 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 3
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 2 ALERT level G = General alerts; check 2 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 4 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 1 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 2009src1136 - ellipsoid plot

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