(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, m296-m297 [ doi:10.1107/S1600536802007821 ]

Dichloro{N-[2-(⁵-indenyl)ethyl]-p-tolylsulfonamido-N}titanium

C. Lensink and G. J. Gainsford

Online 24 May 2002

Key indicators

Single-crystal X-ray study
T = 163 K
Mean (C-C) = 0.010 Å
Disorder in main residue
R factor = 0.087
wR factor = 0.181
Data-to-parameter ratio = 10.3

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           26.27                 
         From the CIF: _reflns_number_total               2932                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         3595                           
         Completeness (_total/calc)             81.56%                          
          Alert A: < 85% complete (theta max?)

Author response: Normally a full hemisphere of data with a lot of redundancy is collected. In this case excessive buildup of ice, and subsequent loss of the crystal, restricted the collection to the first 360 degree run. There was still enough redundancy to permit adequate absorption corrections but the missed hour-glass (shaped) reciprocal-space region contains about 10-15% of the reflections. Thus the data set statistics show around 82% completeness. We believe that this has very little effect on final refined parameters, or the correctness of the structure solution. It is a small omission indeed compared with regions missed in older film methods or, indeed , in multiple run area detector experiments using Cu or other long wavelength radiation. Unfortunateley, it is not possible to recollect the data.


 Alert Level C:



PLAT_213  Alert C Atom C2      has ADP max/min Ratio ...........       3.90 prolate

PLAT_213  Alert C Atom C5'     has ADP max/min Ratio ...........       3.40 prolate

General Notes



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           26.27                 
         From the CIF: _reflns_number_total               2932                  
         From the CIF: _diffrn_reflns_limit_ max hkl    7.   17.   14.          
         From the CIF: _diffrn_reflns_limit_ min hkl   -9.  -19.  -17.          
         TEST1: Expected hkl limits for theta max                               
         Calculated maximum hkl    9.   21.   17.                               
         Calculated minimum hkl   -9.  -21.  -17.                               
          ALERT: Expected hkl max differ from CIF values                        


 1 Alert Level A = Potentially serious problem

 0 Alert Level B = Potential problem

 2 Alert Level C = Please check

Dichloro{N-[2-(5-indenyl)ethyl]-p-tolylsulfonamido-N}titanium

C. Lensink and G. J. Gainsford

Key indicators

checkCIF results

Dichloro{N-[2-(⁵-indenyl)ethyl]-p-tolylsulfonamido-N}titanium