checkCIF/PLATON report (publication check)

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

Datablock: twin4

Bond precision: C-C = 0.0125 A Wavelength=0.71073

`Cell:`	`a=9.4447(12)`	`b=11.5324(14)`	`c=17.1254(19)`
	`alpha=90`	`beta=100.480(5)`	`gamma=90`
`Temperature:`	`100 K`

	`Calculated`	`Reported`
`Volume`	`1834.2(4)`	`1834.2(4)`
`Space group`	`P c`	`Pc`
`Hall group`	`P -2yc`	`P -2yc`
`Moiety formula`	`C19 H25 Co N4 S, C24 H20 B`	`C19 H25 Co N4 S, C24 H20 B`
`Sum formula`	`C43 H45 B Co N4 S`	`C43 H45 B Co N4 S`
`Mr`	`719.64`	`719.63`
`Dx,g cm-3`	`1.303`	`1.303`
`Z`	`2`	`2`
`Mu (mm-1)`	`0.562`	`0.562`
`F000`	`758.0`	`758.0`
`F000'`	`759.15`
`h,k,lmax`	`11,13,20`	`11,13,20`
`Nref`	`3417[ 6821]`	`6517`
`Tmin,Tmax`	`0.935,0.945`	`0.767,0.946`
`Tmin'`	`0.755`

Correction method= MULTI-SCAN

Data completeness= 1.91/0.96 Theta(max)= 25.510

R(reflections)= 0.0863( 3716) wR2(reflections)= 0.1944( 6517)

S = 0.944 Npar= 455

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 C
PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density ....       2.98      
PLAT213_ALERT_2_C Atom C15             has ADP max/min Ratio .....       3.10 prola
PLAT213_ALERT_2_C Atom C23             has ADP max/min Ratio .....       3.40 prola
PLAT341_ALERT_3_C Low Bond Precision on  C-C Bonds (x 1000) Ang ..         12      
PLAT234_ALERT_4_C Large Hirshfeld Difference C12    --  C13     ..       0.17 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C23    --  C24     ..       0.20 Ang. 
PLAT234_ALERT_4_C Large Hirshfeld Difference C29    --  C30     ..       0.17 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           25.51
           From the CIF: _reflns_number_total               6517
           Count of symmetry unique reflns         3417
           Completeness (_total/calc)            190.72%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      3100
           Fraction of Friedel pairs measured     0.907
           Are heavy atom types Z>Si present        yes
PLAT072_ALERT_2_G SHELXL First Parameter in WGHT Unusually Large.       0.10       
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......          2      
PLAT033_ALERT_4_G Flack x Parameter Value Deviates from Zero .....       0.20      
   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   4 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   4 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   5 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 29/06/2010; check.def file version of 29/06/2010

Datablock twin4 - ellipsoid plot

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