checkCIF/PLATON report (basic structural check)

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

Datablock: 03hur993

Bond precision: C-C = 0.0111 A Wavelength=0.71069

`Cell:`	`a=8.913(5)`	`b=13.389(8)`	`c=14.059(8)`
	`alpha=89.53(4)`	`beta=73.95(3)`	`gamma=77.08(3)`
`Temperature:`	`150 K`

	`Calculated`	`Reported`
`Volume`	`1569.0(16)`	`1569.0(16)`
`Space group`	`P -1`	`P-1`
`Hall group`	`-P 1`	`-P 1`
`Moiety formula`	`C30 H54 P4`	`?`
`Sum formula`	`C30 H54 P4`	`C30 H54 P4`
`Mr`	`538.61`	`538.61`
`Dx,g cm-3`	`1.140`	`1.140`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.257`	`0.257`
`F000`	`588.0`	`588.0`
`F000'`	`588.96`
`h,k,lmax`	`10,15,16`	`10,15,16`
`Nref`	`5495`	`4097`
`Tmin,Tmax`	`0.950,0.975`
`Tmin'`	`0.950`

Correction method= Not given

Data completeness= 0.746 Theta(max)= 24.960

R(reflections)= 0.0653( 1244) wR2(reflections)= 0.1330( 4097)

S = 0.663 Npar= 305

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
REFLT03_ALERT_3_A  Reflection count < 85% complete (theta max?)
           From the CIF: _diffrn_reflns_theta_max           24.96
           From the CIF: _diffrn_reflns_theta_full          24.96
           From the CIF: _reflns_number_total               4097
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5495
           Completeness (_total/calc)             74.56%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.75      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.75      
PLAT213_ALERT_2_A Atom C5              has ADP max/min Ratio .....       6.70 oblat
Alert level B
PLAT026_ALERT_3_B Ratio Observed / Unique Reflections too Low ....         30 Perc.
PLAT201_ALERT_2_B Isotropic non-H Atoms in Main Residue(s) .......          4      
PLAT213_ALERT_2_B Atom C26             has ADP max/min Ratio .....       5.00 oblat
PLAT340_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         11      
PLAT412_ALERT_2_B Short Intra XH3 .. XHn     H11B   ..  H15B    ..       1.76 Ang. 
Alert level C
GOODF01_ALERT_2_C  The least squares goodness of fit parameter lies
            outside the range 0.80 <> 2.00
            Goodness of fit given =      0.663
PLAT213_ALERT_2_C Atom C4              has ADP max/min Ratio .....       4.00 oblat
PLAT213_ALERT_2_C Atom C27             has ADP max/min Ratio .....       3.20 prola
PLAT230_ALERT_2_C Hirshfeld Test Diff for    P1     --  C2      ..       5.02 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    P4     --  C16     ..       5.75 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C3     --  C4      ..       6.75 su   
PLAT230_ALERT_2_C Hirshfeld Test Diff for    C4     --  C7      ..       5.01 su   
PLAT194_ALERT_1_C Missing _cell_measurement_reflns_used datum ....          ?
PLAT195_ALERT_1_C Missing _cell_measurement_theta_max   datum ....          ?
PLAT196_ALERT_1_C Missing _cell_measurement_theta_min   datum ....          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference C4     --  C5      ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C23    --  C25     ..       0.20 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C27    --  C30     ..       0.20 Ang. 
   4 ALERT level A = In general: serious problem
   5 ALERT level B = Potentially serious problem
  13 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   3 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
   5 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 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 03hur993 - ellipsoid plot

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