checkCIF/PLATON (full publication check)

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Datablock: I

Bond precision: C-C = 0.0046 A Wavelength=0.71073

`Cell:`	`a=18.3947(7)`	`b=14.8498(6)`	`c=20.4253(8)`
	`alpha=90`	`beta=116.105(2)`	`gamma=90`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`5010.2(4)`	`5010.2(3)`
`Space group`	`P 21/n`	`P 1 21/n 1`
`Hall group`	`-P 2yn`	`-P 2yn`
`Moiety formula`	`C23 H25 N4, F6 P, 0.36(C H4 O), 1.27(H2 O)`	`C23 H25 N4, F6 P, 0.36(C H4 O), 1.27(H2 O)`
`Sum formula`	`C23.36 H29 F6 N4 O1.64 P`	`C23.37 H29 F6 N4 O1.63 P`
`Mr`	`537.02`	`537.01`
`Dx,g cm-3`	`1.424`	`1.424`
`Z`	`8`	`8`
`Mu (mm-1)`	`0.182`	`0.182`
`F000`	`2234.2`	`2234.0`
`F000'`	`2236.39`
`h,k,lmax`	`24,19,27`	`24,19,27`
`Nref`	`12684`	`12558`
`Tmin,Tmax`	`0.978,0.982`	`0.973,0.982`
`Tmin'`	`0.973`

Correction method= MULTI-SCAN

Data completeness= 0.990 Theta(max)= 28.490

R(reflections)= 0.0580( 6355) wR2(reflections)= 0.1508( 12558)

S = 1.001 Npar= 789

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
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1C    ..  H2O     ..       1.94 Ang. 
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1C    ..  H2P     ..       2.02 Ang. 
PLAT420_ALERT_2_B D-H Without Acceptor      >O3     -  >H3O    ...          ?      
PLAT420_ALERT_2_B D-H Without Acceptor      >O3     -  >H3P    ...          ?      
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.12
            Rint given   0.120
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT042_ALERT_1_C Calc. and Reported MoietyFormula Strings  Differ          ?
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT213_ALERT_2_C Atom C43             has ADP max/min Ratio .....       3.10 prola
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       3.36 Ratio
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          P2     
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor ....       2.35      
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT415_ALERT_2_C Short Inter D-H..H-X       H2B    ..  H2P     ..       2.11 Ang. 
PLAT417_ALERT_2_C Short Inter D-H..H-D       H5C    ..  H1M     ..       2.11 Ang. 
PLAT722_ALERT_1_C Angle   Calc      113.00, Rep      111.20 Dev...       1.80 Deg. 
              H1O  -O1M  -H1P     1.555   1.555   1.555      #        194      
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:   C23.37 H29 F6 N4 O1.63 P1
            Atom count from _chemical_formula_moiety:C23.36 H28.98 F6 N4 O1.63 P
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    8
           From the CIF: _chemical_formula_sum  C23.37 H29 F6 N4 O1.63 P
           TEST: Compare cell contents of formula and atom_site data

           atom    Z*formula  cif sites diff
           C        186.96    186.91    0.05
           H        232.00    232.00    0.00
           F         48.00     48.00    0.00
           N         32.00     32.00    0.00
           O         13.04     13.09   -0.05
           P          8.00      8.00    0.00
PLAT002_ALERT_2_G Number of Distance or Angle Restraints on AtSite         18      
PLAT003_ALERT_2_G Number of Uiso or Uij Restrained Atom Sites ....          7      
PLAT244_ALERT_4_G Low   'Solvent' Ueq as Compared to Neighbors of          P1     
PLAT244_ALERT_4_G Low   'Solvent' Ueq as Compared to Neighbors of         P1A     
PLAT302_ALERT_4_G Note: Anion/Solvent Disorder ...................         83 Perc.
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #        193     
              C48  -O1M  -H1P     1.555   1.555   1.555             17.30 Deg. 
PLAT779_ALERT_4_G Suspect or Irrelevant (Bond) Angle in CIF .... #        195     
              O1M  -C48  -H1P     1.555   1.555   1.555              9.50 Deg. 
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          4      
              F6 P                                                             
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          5      
              F6 P                                                             
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #          6      
              C H4 O                                                           
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #         10      
              H2 O                                                             
PLAT790_ALERT_4_G Centre of Gravity not Within Unit Cell: Resd.  #         11      
              H2 O                                                             
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......         42      
   0 ALERT level A = Most likely a serious problem - resolve or explain
   4 ALERT level B = A potentially serious problem, consider carefully
  12 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  17 ALERT level G = General information/check it is not something unexpected

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  11 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
  11 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

Publication of your CIF

You should attempt to resolve as many as possible of the alerts in all categories. Often the minor alerts point to easily fixed oversights, errors and omissions in your CIF or refinement strategy, so attention to these fine details can be worthwhile. In order to resolve some of the more serious problems it may be necessary to carry out additional measurements or structure refinements. However, the nature of your study may justify the reported deviations from journal submission requirements and the more serious of these should be commented upon in the discussion or experimental section of a paper or in the "special_details" fields of the CIF. checkCIF was carefully designed to identify outliers and unusual parameters, but every test has its limitations and alerts that are not important in a particular case may appear. Conversely, the absence of alerts does not guarantee there are no aspects of the results needing attention. It is up to the individual to critically assess their own results and, if necessary, seek expert advice.

If you wish to submit your CIF for publication in Acta Crystallographica Section C or E, you should upload your CIF via the web. If your CIF is to form part of a submission to another IUCr journal, you will be asked, either during electronic submission or by the Co-editor handling your paper, to upload your CIF via our web site.

PLATON version of 24/03/2011; check.def file version of 16/03/2011

Datablock I - ellipsoid plot

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