(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, m1280-m1282 [ doi:10.1107/S1600536805015850 ]

[N,N'-Diphenylureato(2-)][phthalocyaninato(2-)]titanium(IV)

W. Darwish, K. Harms and J. Sundermeyer

Online 10 June 2005

Key indicators

Single-crystal X-ray study
T = 193 K
Mean (C-C) = 0.005 Å
R factor = 0.042
wR factor = 0.091
Data-to-parameter ratio = 13.4

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       1.01       
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        229     
            O41 -C41 -TI1 -N49    78.00  3.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        231     
            O41 -C41 -TI1 -N42  -108.00  3.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        233     
            O41 -C41 -TI1 -N32   164.00  3.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        236     
            O41 -C41 -TI1 -N12   -15.00  3.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        239     
            O41 -C41 -TI1 -N22  -103.00  3.00   1.555   1.555   1.555   1.555   
PLAT710_ALERT_4_C Delete 1-2-3 or 2-3-4 Linear Torsion Angle ... #        242     
            O41 -C41 -TI1 -N1     73.00  3.00   1.555   1.555   1.555   1.555   

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   7 ALERT level C = Check and explain
   0 ALERT level G = General alerts; check

   0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 ALERT type 2 Indicator that the structure model may be wrong or deficient
   0 ALERT type 3 Indicator that the structure quality may be low
   7 ALERT type 4 Improvement, methodology, query or suggestion