checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 2009src0060p-1
Bond precision: C-C = 0.0142 A Wavelength=0.71073
Cell: a=7.2550(2) b=8.1110(2) c=16.9310(4)
alpha=80.408(1) beta=78.681(1) gamma=89.674(1)
Temperature: 120 K
Calculated Reported
Volume 962.90(4) 962.90(4)
Space group P -1 P-1
Hall group -P 1 ?
Moiety formula C10 H6 La2 O16 S2 W2 ?
Sum formula C10 H6 La2 O16 S2 W2 C20 H20 LA4 O32 S4 W4
Mr 1091.79 2191.64
Dx,g cm-3 3.766 3.780
Z 2 1
Mu (mm-1) 16.555 16.555
F000 976.0 984.0
F000' 972.81
h,k,lmax 9,10,21 9,10,21
Nref 4412 4394
Tmin,Tmax 0.557,0.847 0.205,0.852
Tmin' 0.098
Correction method= MULTI-SCAN
Data completeness= 0.996 Theta(max)= 27.480
R(reflections)= 0.0387( 3837) wR2(reflections)= 0.0827( 4394)
S = 1.119 Npar= 289

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

Alert level C PLAT083_ALERT_2_C SHELXL Second Parameter in WGHT unusually Large. 24.00 PLAT213_ALERT_2_C Atom O36 has ADP max/min Ratio ............. 3.50 oblat PLAT342_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ... 14 PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings Differ .... ? PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............ 2.00 Ratio PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)... ? PLAT154_ALERT_1_C The su's on the Cell Angles are Equal (x 10000) 100 Deg. PLAT234_ALERT_4_C Large Hirshfeld Difference C21 -- C22 .. 0.14 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C21 -- C25_h .. 0.12 Ang. PLAT234_ALERT_4_C Large Hirshfeld Difference C25 -- C21_h .. 0.12 Ang. PLAT764_ALERT_4_C Overcomplete CIF Bond List Detected (Rep/Expd) . 1.42 Ratio
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:C20 H20 La4 O32 S4 W4 Atom count from the _atom_site data: C20 H12 La4 O32 S4 W4 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 1 From the CIF: _chemical_formula_sum C20 H20 La4 O32 S4 W4 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff C 20.00 20.00 0.00 H 20.00 12.00 8.00 La 4.00 4.00 0.00 O 32.00 32.00 0.00 S 4.00 4.00 0.00 W 4.00 4.00 0.00 PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 18 PLAT180_ALERT_4_G Check Cell Rounding: # of Values Ending with 0 = 6
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 3 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 5 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 12/11/2008; check.def file version of 12/11/2008
Datablock 2009src0060p-1 - ellipsoid plot

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