checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2005src0284
Bond precision: C-C = 0.0126 A Wavelength=0.71073
Cell: a=10.1353(15) b=15.4448(13) c=15.877(2)
alpha=90 beta=90.491(13) gamma=90
Temperature: 120 K
Calculated Reported
Volume 2485.3(5) 2485.3(6)
Space group P 21/n P2(1)/n
Hall group -P 2yn -P 2yn
Moiety formula C6 Al Na O12, C10 H8 S8, O ?
Sum formula C16 H8 Al Na O13 S8 C16 H11 AL NA O13 S8
Mr 714.75 717.70
Dx,g cm-3 1.910 1.918
Z 4 4
Mu (mm-1) 0.839 0.839
F000 1440.0 1452.0
F000' 1445.01
h,k,lmax 13,20,20 13,20,20
Nref 5692 5672
Tmin,Tmax 0.923,0.959 0.913,0.959
Tmin' 0.912
Correction method= MULTI-SCAN
Data completeness= 0.996 Theta(max)= 27.480
R(reflections)= 0.0966( 4196) wR2(reflections)= 0.2253( 5672)
S = 1.242 Npar= 424

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

Alert level A PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O51
Alert level B PLAT340_ALERT_3_B Low Bond Precision on C-C Bonds (x 1000) Ang .. 13
Alert level C PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O11 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O13 PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for O31 PLAT430_ALERT_2_C Short Inter D...A Contact O14 .. O51 .. 2.85 Ang. PLAT432_ALERT_2_C Short Inter X...Y Contact S6 .. C21 .. 3.23 Ang. PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ?
Alert level G FORMU01_ALERT_2_G There is a discrepancy between the atom counts in the _chemical_formula_sum and the formula from the _atom_site* data. Atom count from _chemical_formula_sum:C16 H11 Al1 Na1 O13 S8 Atom count from the _atom_site data: C16 H8 Al1 Na1 O13 S8 CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected. CELLZ01_ALERT_1_G WARNING: H atoms missing from atom site list. Is this intentional? From the CIF: _cell_formula_units_Z 4 From the CIF: _chemical_formula_sum C16 H11 Al Na O13 S8 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 64.00 64.00 0.00 H 44.00 32.00 12.00 Al 4.00 4.00 0.00 Na 4.00 4.00 0.00 O 52.00 52.00 0.00 S 32.00 32.00 0.00 PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large. 36.95 PLAT301_ALERT_3_G Note: Main Residue Disorder ................... 24.00 Perc. PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 277 PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms .... !
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 7 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 8 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 0 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 2005src0284 - ellipsoid plot

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