(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2003). E59, o227-o229 [ doi:10.1107/S1600536803001569 ]

--Stacking and nitro--stacking interactions of 1-(4-nitrophenyl)-4-phenyl-2,4-bis(phenylethynyl)butadiene

B. R. Kaafarani, B. Wex, A. G. Oliver, J. A. Krause Bauer and D. C. Neckers

Online 24 January 2003

Key indicators

Single-crystal synchrotron study
T = 173 K
Mean (C-C) = 0.004 Å
R factor = 0.059
wR factor = 0.156
Data-to-parameter ratio = 10.9

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


 Alert Level A:



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.

Author response: _diffrn_standards_number given as 0 which is appropriate for area detectors. Frames from the first run were recollected at the end.


 Alert Level B:



THETM_01  Alert B The value of sine(theta_max)/wavelength is less than 0.575    
          Calculated sin(theta_max)/wavelength =    0.5556

Author response: Data collection is restricted by the physical experimental setup constraints. Additionally, processing data beyond the diffracting ability of the sample is meaningless. The following statement appears in the _publ_section_exptl_prep section: Due to the weakly diffracting nature of the sample and the small crystal size, it was necessary to collect data using synchrotron radiation rather than a lab source.


 Alert Level C:



PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(2)   -   C(5)   =       1.44 Ang.

PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(4)   -   C(7)   =       1.44 Ang.

PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(6)   -   C(21)  =       1.44 Ang.

PLAT_371  Alert C Long   C(sp2)-C(sp1) Bond  C(8)   -   C(31)  =       1.43 Ang.

General Notes



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


 1 Alert Level A = Potentially serious problem

 1 Alert Level B = Potential problem

 4 Alert Level C = Please check