checkCIF/PLATON report

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Datablock: sucrose

Bond precision: C-C = 0.0050 A Wavelength=0.71073

`Cell:`	`a=7.783(1)`	`b=8.7364(12)`	`c=10.9002(15)`
	`alpha=90`	`beta=102.984(9)`	`gamma=90`
`Temperature:`	`293 K`

	`Calculated`	`Reported`
`Volume`	`722.21(17)`	`722.21(17)`
`Space group`	`P 21`	`?`
`Hall group`	`P 2yb`	`?`
`Moiety formula`	`C12 H22 O11`	`?`
`Sum formula`	`C12 H22 O11`	`C12 H22 O11`
`Mr`	`342.30`	`342.30`
`Dx,g cm-3`	`1.574`	`1.574`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.141`	`0.141`
`F000`	`364.0`	`364.0`
`F000'`	`364.28`
`h,k,lmax`	`9,10,13`	`9,10,13`
`Nref`	`1514[ 2830]`	`2803`
`Tmin,Tmax`
`Tmin'`

Correction method= Not given

Data completeness= 1.85/0.99 Theta(max)= 25.970

R(reflections)= 0.0511( 2366) wR2(reflections)= 0.1138( 2803)

S = 1.161 Npar= 216

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
PLAT417_ALERT_2_A Short Inter D-H..H-D       H8     ..  H9      ..       1.38 Ang. 
PLAT035_ALERT_1_A No _chemical_absolute_configuration info given .          ?
PLAT052_ALERT_1_A (Proper) Absorption Correction Method Missing ..          ?
PLAT053_ALERT_1_A Minimum Crystal Dimension Missing (or Error) ...          ?
PLAT054_ALERT_1_A Medium  Crystal Dimension Missing (or Error) ...          ?
PLAT055_ALERT_1_A Maximum Crystal Dimension Missing (or Error) ...          ?
PLAT093_ALERT_1_A No su's on H-atoms, but refinement reported as .      mixed     
PLAT122_ALERT_1_A No _symmetry_space_group_name_H-M Given ........          ?
Alert level C
STRVA01_ALERT_4_C           Flack parameter is too small
           From the CIF: _refine_ls_abs_structure_Flack   -1.400
           From the CIF: _refine_ls_abs_structure_Flack_su    1.500
PLAT340_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..          5      
PLAT024_ALERT_4_C Merging of Friedel Pairs is Indicated ..........          !
PLAT032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ...       1.50      
PLAT033_ALERT_4_C Flack x Parameter Value Deviates from Zero .....      -1.40      
PLAT120_ALERT_1_C Reported SPGR ?       Inconsistent with Explicit      P21        
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 ....          ?
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1      
              C12 H22 O11                                                      
Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported   _diffrn_ambient_temperature        293 K    
PLAT791_ALERT_4_G The Model has Chirality at C1      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C4      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C5      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C6      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C7      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C9      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C10     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C11     (Verify) ....          R      
   8 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
  11 ALERT level G = General alerts; check

  13 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
  14 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 sucrose - ellipsoid plot

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