checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 2004src098_lt
Bond precision: Fe- O = 0.0008 A Wavelength=0.69020
Cell: a=7.338(3) b=7.338(3) c=16.995(7)
alpha=90 beta=90 gamma=120
Temperature: 120 K
Calculated Reported
Volume 792.5(6) 792.5(6)
Space group R -3 m R-3m
Hall group -R 3 2" R -3 2"
Moiety formula Fe3 O14 S2, 12(O0.08) Fe3 O9 S2, 3(H2 O)
Sum formula Fe3 O15 S2 Fe3 H6 O15 S2
Mr 471.69 477.72
Dx,g cm-3 2.965 3.003
Z 3 3
Mu (mm-1) 0.000 4.552
F000 690.0 708.0
F000' 689.89
h,k,lmax 9,9,22 9,9,22
Nref 275 261
Tmin,Tmax 0.978,0.978
Tmin'
Correction method= EMPIRICAL
Data completeness= 0.949 Theta(max)= 27.480
R(reflections)= 0.0580( 261) wR2(reflections)= 0.1458( 261)
S = 1.138 Npar= 29

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 PLAT306_ALERT_2_A Isolated Oxygen Atom (H-atoms Missing ?) ....... O4
Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95
Alert level C CHEMW03_ALERT_2_C The ratio of given/expected molecular weight as calculated from the _atom_site* data lies outside the range 0.99 <> 1.01 From the CIF: _cell_formula_units_Z 3 From the CIF: _chemical_formula_weight 477.72 TEST: Calculate formula weight from _atom_site_* atom mass num sum Fe 55.85 3.00 167.54 H 1.01 0.00 0.00 O 16.00 15.00 239.98 S 32.07 2.00 64.13 Calculated formula weight 471.66 REFLT03_ALERT_3_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _diffrn_reflns_theta_full 27.48 From the CIF: _reflns_number_total 261 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 275 Completeness (_total/calc) 94.91% PLAT041_ALERT_1_C Calc. and Reported SumFormula Strings Differ ? PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings Differ ? PLAT043_ALERT_1_C Check Reported Molecular Weight ................ 477.72 PLAT741_ALERT_1_C Bond Calc 1.9883(8), Rep 1.98830 ...... Missing su O1 -FE1 1.555 4.765 PLAT741_ALERT_1_C Bond Calc 1.9883(8), Rep 1.98830 ...... Missing su O1 -FE1 1.555 1.555 PLAT741_ALERT_1_C Bond Calc 1.4844(6), Rep 1.48440 ...... Missing su O2 -S1 1.555 1.555 PLAT741_ALERT_1_C Bond Calc 2.0417(8), Rep 2.04170 ...... Missing su O2 -FE1 1.555 1.555 PLAT741_ALERT_1_C Bond Calc 1.4667(6), Rep 1.46670 ...... Missing su O3 -S1 1.555 1.555 PLAT741_ALERT_1_C Bond Calc 1.4844(6), Rep 1.48440 ...... Missing su S1 -O2 1.555 2.655 PLAT741_ALERT_1_C Bond Calc 1.4844(6), Rep 1.48440 ...... Missing su S1 -O2 1.555 4.665 PLAT741_ALERT_1_C Bond Calc 1.9883(8), Rep 1.98830 ...... Missing su FE1 -O1 1.555 26.565 PLAT741_ALERT_1_C Bond Calc 1.9883(8), Rep 1.98830 ...... Missing su FE1 -O1 1.555 25.655 PLAT741_ALERT_1_C Bond Calc 1.9883(8), Rep 1.98830 ...... Missing su FE1 -O1 1.555 2.645 PLAT741_ALERT_1_C Bond Calc 2.0417(8), Rep 2.04170 ...... Missing su FE1 -O2 1.555 25.655
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: H6 Fe3 O15 S2 Atom count from _chemical_formula_moiety:H6 Fe3 O12 S2 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:H6 Fe3 O15 S2 Atom count from the _atom_site data: Fe3 O15 S2 ABSMU_01 Radiation type not identified. Calculation of _exptl_absorpt_correction_mu not performed. 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 3 From the CIF: _chemical_formula_sum Fe3 H6 O15 S2 TEST: Compare cell contents of formula and atom_site data atom Z*formula cif sites diff Fe 9.00 9.00 0.00 H 18.00 0.00 18.00 O 45.00 45.00 0.00 S 6.00 6.00 0.00 PLAT092_ALERT_4_G Check: Wavelength given is not Cu,Mo or Ag Ka .. 0.69 Ang.
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 16 ALERT level C = Check and explain 5 ALERT level G = General alerts; check 17 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 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 2004src098_lt - ellipsoid plot

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