checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 2009src1245

Bond precision: C-C = 0.0232 A Wavelength=0.71073

`Cell:`	`a=15.3937(10)`	`b=15.3937(10)`	`c=43.421(4)`
	`alpha=90`	`beta=90`	`gamma=90`
`Temperature:`	`120 K`

	`Calculated`	`Reported`
`Volume`	`10289.3(13)`	`10289.2(13)`
`Space group`	`P 43 21 2`	`P4(3)2(1)2`
`Hall group`	`P 4nw 2abw`	`?`
`Moiety formula`	`C36 H81 Dy N3 O12 P3`	`?`
`Sum formula`	`C36 H81 Dy N3 O12 P3`	`C36 H81 Dy N3 O12 P3`
`Mr`	`1003.45`	`1003.45`
`Dx,g cm-3`	`1.296`	`1.296`
`Z`	`8`	`8`
`Mu (mm-1)`	`1.597`	`1.597`
`F000`	`4200.0`	`4200.0`
`F000'`	`4202.51`
`h,k,lmax`	`18,18,51`	`18,18,51`
`Nref`	`5207[ 9065]`	`8880`
`Tmin,Tmax`	`0.294,0.826`	`0.327,0.831`
`Tmin'`	`0.228`

Correction method= MULTI-SCAN

Data completeness= 1.71/0.98 Theta(max)= 25.000

R(reflections)= 0.0801( 6792) wR2(reflections)= 0.2577( 8880)

S = 1.048 Npar= 751

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
PLAT432_ALERT_2_A Short Inter X...Y Contact  C127   ..  C135    ..       2.68 Ang. 
Alert level B
PLAT342_ALERT_3_B Low Bond Precision on  C-C Bonds (x 1000) Ang ..         23      
PLAT432_ALERT_2_B Short Inter X...Y Contact  C124   ..  C35     ..       3.06 Ang. 
Alert level C
RFACR01_ALERT_3_C  The value of the weighted R factor is > 0.25
            Weighted R factor given   0.258
PLAT084_ALERT_2_C High R2 Value ..................................       0.26      
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       P103     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for       C118     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for         P3     
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C2     -   C4     ...       1.42 Ang. 
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C10    -   C12    ...       1.41 Ang. 
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      82.00 A**3 
PLAT234_ALERT_4_C Large Hirshfeld Difference P103   --  C133    ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C118   --  C120    ..       0.19 Ang. 
Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _reflns_number_total               8880
           Count of symmetry unique reflns         5207
           Completeness (_total/calc)            170.54%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3673
           Fraction of Friedel pairs measured     0.705
           Are heavy atom types Z>Si present        yes
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large..       0.16      
PLAT083_ALERT_2_G SHELXL Second Parameter in WGHT Unusually Large.      30.21      
PLAT301_ALERT_3_G Note: Main Residue  Disorder ...................      34.00 Perc.
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        976      
PLAT063_ALERT_4_G Crystal Size Likely too Large for Beam Size ....       0.90 mm   
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          !
   1 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
   7 ALERT level G = General alerts; check

   0 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
   4 ALERT type 3 Indicator that the structure quality may be low
   4 ALERT type 4 Improvement, methodology, query or suggestion
   1 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 2009src1245 - ellipsoid plot

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