checkCIF/PLATON report (publication check)

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Datablock: shelxl

Bond precision: C-C = 0.0194 A Wavelength=0.71073

`Cell:`	`a=18.6850(14)`	`b=9.345(3)`	`c=27.408(6)`
	`alpha=90`	`beta=90`	`gamma=90`

	`Calculated`	`Reported`
`Volume`	`4785.8(19)`	`4785.8(19)`
`Space group`	`P b c n`	`P_b_c_n`
`Hall group`	`-P 2n 2ab`	`-P_2n_2ab`
`Moiety formula`	`C32 H64 Fe3 N8 O4, 1.348(C H2 Cl2), 2(Cl)`	`C32 H64 Fe3 N8 O4, 1.348(C H2 Cl2), 2(Cl)`
`Sum formula`	`C33.35 H66.70 Cl4.70 Fe3 N8 O4`	`C33.35 H66.70 Cl4.70 Fe3 N8 O4`
`Mr`	`977.84`	`977.68`
`Dx,g cm-3`	`1.357`	`1.357`
`Z`	`4`	`4`
`Mu (mm-1)`	`1.201`	`1.201`
`F000`	`2050.5`	`2050.0`
`F000'`	`2057.85`
`h,k,lmax`	`14,7,21`	`14,7,20`
`Nref`	`1157`	`1024`
`Tmin,Tmax`	`0.866,0.887`	`0.538,0.889`
`Tmin'`	`0.492`

Correction method= 'MULTI-SCAN'

Data completeness= Ratio = 0.885 Theta(max)= 15.920

R(reflections)= 0.0466( 658) wR2(reflections)= 0.1077( 1024)

S = 1.009 Npar= 256

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
REFNR01_ALERT_3_A  Ratio of reflections to parameters is < 6 for a
            centrosymmetric structure
            sine(theta)/lambda                0.3859
            Proportion of unique data used    1.0000
            Ratio reflections to parameters   4.0000

Author Response: Too avoid problems with twinning, we needed to select a very small sample that then did produce a good data set jet did not scatter well. As a result, more reflections at higher angle in theta turned out to be too low in intensity to be counted in the data statistics. No reflections were missing in the list of systematically absent reflections required for deriving the space group.

THETM01_ALERT_3_A  The value of sine(theta_max)/wavelength is less than 0.550
            Calculated sin(theta_max)/wavelength =    0.3859

Author Response: See above.

PLAT023_ALERT_3_A Resolution (too) Low [sin(th)/Lambda < 0.6].....      15.92 Deg.

Author Response: See above.

PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............      15.92 Deg.

Author Response: See above.

PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.89

Author Response: See above.

PLAT088_ALERT_3_A Poor Data / Parameter Ratio ....................       4.00

Author Response: See above.

PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.77 Ratio

Author Response: See above.


Alert level B
REFLT03_ALERT_3_B  Reflection count < 90% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           15.92
           From the CIF: _diffrn_reflns_theta_full          15.92
           From the CIF: _reflns_number_total               1024
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         1157
           Completeness (_total/calc)             88.50%
PLAT022_ALERT_3_B Ratio Unique / Expected Reflections too Low ....       0.88      
PLAT341_ALERT_3_B Low Bond Precision on C-C bonds (x 1000) Ang ...         19      
PLAT431_ALERT_2_B Short Inter HL..A Contact  Cl3    ..  Cl4     ..       3.09 Ang. 
Alert level C
RINTA01_ALERT_3_C  The value of Rint is greater than 0.10
            Rint given   0.109
PLAT020_ALERT_3_C The value of Rint is greater than 0.10 .........       0.11      
PLAT068_ALERT_1_C Reported F000 Differs from Calcd (or Missing)...          ?
PLAT077_ALERT_4_C Unitcell contains non-integer number of atoms ..          ?
PLAT213_ALERT_2_C Atom Fe1     has ADP max/min Ratio .............       3.30 oblat
PLAT213_ALERT_2_C Atom C7      has ADP max/min Ratio .............       4.00 prola
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.70 Ratio
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         C3     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors for        C17     
PLAT302_ALERT_4_C Anion/Solvent Disorder .........................      51.00 Perc.
PLAT412_ALERT_2_C Short Intra XH3 .. XHn     H2A    ..  H16A    ..       1.87 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N4     -   H4A    ...          ?      
   7 ALERT level A = In general: serious problem
   4 ALERT level B = Potentially serious problem
  12 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   7 ALERT type 2 Indicator that the structure model may be wrong or deficient
  12 ALERT type 3 Indicator that the structure quality may be low
   3 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

Publication of your CIF

You should always 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 the submission requirements of the journal and these should be commented upon in the discussion or experimental section of a paper - after all, they might represent an interesting feature.

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 14/11/2006; check.def file version of 13/11/2006

Datablock shelxl - ellipsoid plot

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