checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing ....                     Interpreting this report

Datablock: 2008src0504

Bond precision: C-C = 0.0022 A Wavelength=0.71073

`Cell:`	`a=13.9991(2)`	`b=18.4241(2)`	`c=11.2873(1)`
	`alpha=90`	`beta=99.134(1)`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`2874.32(6)`	`2874.31(6)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`?`
`Moiety formula`	`C27 H33 O9 P S2, H2 O, 0.17(O)`	`?`
`Sum formula`	`C27 H35 O10.17 P S2`	`C27 H35 O10.25 P S2`
`Mr`	`617.38`	`618.64`
`Dx,g cm-3`	`1.427`	`1.430`
`Z`	`4`	`4`
`Mu (mm-1)`	`0.297`	`0.298`
`F000`	`1301.4`	`1304.0`
`F000'`	`1303.51`
`h,k,lmax`	`18,23,14`	`18,23,14`
`Nref`	`6597`	`6575`
`Tmin,Tmax`	`0.982,0.991`	`0.890,0.991`
`Tmin'`	`0.888`

Correction method= AbsCorr=MULTI-SCAN

Data completeness= Ratio = 0.997 Theta(max)= 27.500

R(reflections)= 0.0358( 5500) wR2(reflections)= 0.0894( 6575)

S = 1.034 Npar= 385

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 B
PLAT432_ALERT_2_B Short Inter X...Y Contact  C6     ..  O11     ..       2.91 Ang. 
Alert level C
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.71 Ratio
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.39 Ratio
PLAT311_ALERT_2_C Isolated Disordered Oxygen Atom (No H's ?) .....       <O11     
PLAT411_ALERT_2_C Short Inter H...H Contact  H3B    ..  H25     ..       2.14 Ang. 
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT143_ALERT_4_C su on c - Axis Small or Missing (x 100000) .....         10 Ang. 
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              H2 O                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              O                                                                
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:C27 H35 O10.25 P1 S2
            Atom count from the _atom_site data:  C27 H35 O10.17 P1 S2
CELLZ01_ALERT_1_G Difference between formula and atom_site contents detected.
CELLZ01_ALERT_1_G ALERT: check formula stoichiometry or atom site occupancies.
           From the CIF: _cell_formula_units_Z    4
           From the CIF: _chemical_formula_sum  C27 H35 O10.25 P S2
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        108.00    108.00    0.00
           H        140.00    140.00    0.00
           O         41.00     40.68    0.32
           P          4.00      4.00    0.00
           S          8.00      8.00    0.00
PLAT302_ALERT_4_G Anion/Solvent Disorder .........................       9.00 Perc.
   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   9 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   5 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   4 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 29/04/2008; check.def file version of 22/04/2008

Datablock 2008src0504 - ellipsoid plot

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