(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2001). E57, m454-m456 [ doi:10.1107/S1600536801014854 ]

Aqua{5,15-bis[4-(2-trimethylsilylacetylene)phenyl]-2,8,12,18-tetrakis(2-methoxycarbonylethyl)-3,7,13,17-tetramethyl-10,20-dioxoporphyrinato}zinc(II)

A. D. Bond, N. Feeder, S. J. Teat, Z. Clyde-Watson, N. Bampos and J. K. M. Sanders

Online 20 September 2001

Key indicators

Single-crystal synchrotron study
T = 160 K
Mean (C-C) = 0.004 Å
Disorder in main residue
R factor = 0.054
wR factor = 0.135
Data-to-parameter ratio = 16.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level B:



REFLT_03                                                                        
         From the CIF: _diffrn_reflns_theta_max           27.13                 
         From the CIF: _reflns_number_total              12222                  
         TEST2: Reflns within _diffrn_reflns_theta_max                          
         Count of symmetry unique reflns        14289                           
         Completeness (_total/calc)             85.53%                          
          Alert B: < 90% complete (theta max?)                                  


 Alert Level C:



PLAT_301  Alert C Main Residue Disorder ........................       1.00 Perc.

PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(28)  -   C(31)  =       1.45 Ang.

PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(39)  -   C(42)  =       1.46 Ang.

General Notes



ABSMU_01  Radiation type not identified. Calculation of                         
          _exptl_absorpt_correction_mu not performed.                           


 0 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 3 Alert Level C = Please check