checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
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Datablock: 03hur995

Bond precision: C-C = 0.0052 A Wavelength=0.71069

`Cell:`	`a=13.958(3)`	`b=7.2460(13)`	`c=32.562(2)`
	`alpha=90`	`beta=98.70(2)`	`gamma=90`
`Temperature:`	`150 K`

	`Calculated`	`Reported`
`Volume`	`3255.4(9)`	`3255.4(9)`
`Space group`	`P 21/c`	`P2(1)/c`
`Hall group`	`-P 2ybc`	`-P 2ybc`
`Moiety formula`	`C11 H18 N O4, F6 P`	`?`
`Sum formula`	`C11 H18 F6 N O4 P`	`C22 H36 F12 N2 O8 P2`
`Mr`	`373.23`	`746.47`
`Dx,g cm-3`	`1.523`	`1.523`
`Z`	`8`	`4`
`Mu (mm-1)`	`0.247`	`0.247`
`F000`	`1536.0`	`1536.0`
`F000'`	`1538.14`
`h,k,lmax`	`16,8,38`	`16,8,36`
`Nref`	`5675`	`4742`
`Tmin,Tmax`	`0.933,0.971`
`Tmin'`	`0.933`

Correction method= Not given

Data completeness= 0.836 Theta(max)= 24.880

R(reflections)= 0.0549( 3119) wR2(reflections)= 0.1409( 4742)

S = 0.942 Npar= 423

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           24.88
           From the CIF: _diffrn_reflns_theta_full          24.88
           From the CIF: _reflns_number_total               4742
           TEST2: Reflns within _diffrn_reflns_theta_max
           Count of symmetry unique reflns         5675
           Completeness (_total/calc)             83.56%
PLAT022_ALERT_3_A Ratio Unique / Expected Reflections too Low ....       0.84      
PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low .......       0.84      
Alert level C
PLAT222_ALERT_3_C Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       3.09 Ratio
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       2.00 Ratio
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 ....          ?
PLAT231_ALERT_4_C Hirshfeld Test (Solvent)   P2     --  F6      ..       6.77 su   
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          P1     
PLAT244_ALERT_4_C Low   'Solvent' Ueq as Compared to Neighbors of          P2     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C11 H18 N O4                                                     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          2      
              C11 H18 N O4                                                     
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          3      
              F6 P                                                             
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          4      
              F6 P                                                             
PLAT952_ALERT_1_C Reported and Calculated Lmax Values Differ by ..          2      
Alert level G
REFLT03_ALERT_1_G ALERT: Expected hkl max differ from CIF values
           From the CIF: _diffrn_reflns_theta_max           24.88
           From the CIF: _reflns_number_total               4742
           From the CIF: _diffrn_reflns_limit_ max hkl   15.    8.   36.
           From the CIF: _diffrn_reflns_limit_ min hkl  -16.    0.    0.
           TEST1: Expected hkl limits for theta max
           Calculated maximum hkl   16.    8.   38.
           Calculated minimum hkl  -16.   -8.  -38.
   3 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  15 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   7 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 03hur995 - ellipsoid plot

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