(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2002). E58, i95-i97 [ doi:10.1107/S1600536802016665 ]

Titanium(IV) chloride at 150 K

A. Dawson, A. Parkin, S. Parsons, C. R. Pulham and A. L. C. Young

Online 27 September 2002

Key indicators

Powder X-ray study
T = 150 K
Mean (Ti-Cl) = 0.001 Å
R factor = 0.020
wR factor = 0.080
Data-to-parameter ratio = 28.6

checkCIF results

No syntax errors found


 Alert Level A:



DIFF_019  Alert A _diffrn_standards_number is missing                           
          Number of standards used in measurement.                              

DIFF_020  Alert A _diffrn_standards_interval_count and                          
          _diffrn_standards_interval_time are missing. Number of measurements   
          between standards or time (min) between standards.                    


 Alert Level B:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           28.47                 
         From the CIF: _reflns_number_total               1345                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns         1500                           
         Completeness (_total/calc)             89.67%                          
          Alert B: < 90% complete (theta max?)                                  

PLAT_112  Alert B ADDSYM Detects Additional (Pseudo) Symm. Elem.          m

Author response: Higher symmetry rejected on grounds on merging statistics. Solution and refinement in higher symmetry unacceptable. Merging statistics (XPREP, Sheldrick, 2001) are given below. Search for higher metric symmetry Identical indices and Friedel opposites combined before calculating R(sym)
Option A: FOM = 0.073 deg. ORTHORHOMBIC C-lattice R(sym) = 0.341 [ 1300] Cell: 12.157 15.058 6.474 90.00 90.00 89.93 Volume: 1185.03 Matrix: 1.0000 0.0000 1.0000 -1.0000 0.0000 1.0000 0.0000 -1.0000 0.0000
Option B: FOM = 0.000 deg. MONOCLINIC P-lattice R(sym) = 0.022 [ 677] Cell: 9.670 6.474 9.682 90.00 102.17 90.00 Volume: 592.51 Matrix: 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000
Option C: FOM = 0.073 deg. MONOCLINIC C-lattice R(sym) = 0.375 [ 783] Cell: 15.058 12.157 6.474 90.00 90.00 90.07 Volume: 1185.03 Matrix: 1.0000 0.0000 -1.0000 1.0000 0.0000 1.0000 0.0000 -1.0000 0.0000
Option D: FOM = 0.073 deg. MONOCLINIC C-lattice R(sym) = 0.428 [ 720] Cell: 12.157 15.058 6.474 90.00 90.00 89.93 Volume: 1185.03 Matrix:-1.0000 0.0000 -1.0000 1.0000 0.0000 -1.0000 0.0000 -1.0000 0.0000


 Alert Level C:



CRYSR_01  Alert C _exptl_crystal_size_rad not in the CIF when expected.         


 2 Alert Level A = Potentially serious problem

 2 Alert Level B = Potential problem

 1 Alert Level C = Please check