(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, m1-m2 [ doi:10.1107/S160053680202202X ]

Nitratotris(2,2,6,6-tetramethyl-3,5-heptadionato)hafnium(IV)

U. K. Urs, M. S. Dharmaprakash, S. A. Shivashankar and T. N. Guru Row

Online 7 December 2002

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.012 Å
R factor = 0.061
wR factor = 0.137
Data-to-parameter ratio = 18.2

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



PLAT_213  Alert B Atom C17A    has ADP max/min Ratio ...........       4.70 prolate

Author response: The atoms C17A is a part of one of the four disordered tertiary butyl groups and has a high ADP max/min ratio. We have tried to resolve this disorder by assigning alternative positions with partial occupancies for all the four t-butyl groups but some of the atoms continue to have high ADP max/min ratio. This is could be indicative of the dynamic nature of the disorder in these groups.

PLAT_213  Alert B Atom C17B    has ADP max/min Ratio ...........       4.70 prolate


 Alert Level C:



ABSTM_02  Alert C The ratio of expected to reported Tmax/Tmin(RR) is > 1.10     
          Tmin and Tmax reported:      0.438     0.538                          
          Tmin and Tmax expected:      0.324     0.538                          
          RR =      1.352                                                       
          Please check that your absorption correction is appropriate.          

REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           27.63                 
         From the CIF: _reflns_number_total               8429                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         9170                           
         Completeness (_total/calc)             91.92%                          
          Alert C: < 95% complete                                               

PLAT_213  Alert C Atom C28A    has ADP max/min Ratio ...........       3.10 prolate

PLAT_213  Alert C Atom C29A    has ADP max/min Ratio ...........       3.40 prolate

PLAT_213  Alert C Atom C32A    has ADP max/min Ratio ...........       3.10 prolate

PLAT_213  Alert C Atom C28B    has ADP max/min Ratio ...........       3.10 prolate

PLAT_213  Alert C Atom C29B    has ADP max/min Ratio ...........       3.40 prolate

PLAT_213  Alert C Atom C32B    has ADP max/min Ratio ...........       3.10 prolate


 0 Alert Level A = Potentially serious problem

 2 Alert Level B = Potential problem

 8 Alert Level C = Please check