ORTEP program

Structural figures were drawn with the assistance of the ORTEP program, C. K. Johnson (1976). 

Oak Ridge Thermal Ellipsoid Plot (ORTEP) program. Download site http //www.ornl.gov/sci/ortep/ ortep.html. 

ORTEP = Oak Ridge Thermal Ellipsoid Plotting Program. With regard to / -values see Sec. 6.2. 

Johnson, C.K. (1976). ORTEP-II A FORTRAN Thermal Elipsoid Plot Program for Crystal Structure Illustrations. Report ORNL-5138. Oak Ridge National Laboratory, Oak Ridge, TN, USA... 

A perspective view of one of the molecules isolated, (NPAz2)2(NSOAz), is shown in Fig. 40 the chosen model belongs to SOAz (I). In this Fig., obtained using the program Ortep of Johnson the numbering of the atoms is indicated, and is identical for both structures SOAz (I) and SOAz (II) (molecules A and B). 

Least-squares computations were performed with a local version of ORFLS (37), with the X-RAY system (33), or with the CRYM system (39). Molecular plots were produced with ORTEP (40). Calculations for the neutron structures were carried out on CDC 7600 and CDC 6600 computers at Brookhaven National Laboratory, making use of programs described by Berman et al. (41). 

ORTEP is an acronym For Oak Ridge Thermal Ellipsoid Program, a ccropuier program frequently used in structural analysis. The acronym is often used as a short label to indicate a drawing in which ellipsoids indicate the extern of Ihermal motions Of the atoms... 

Figure 3. Analcime. Apparent thermal-motion probability ellipsoids of the T and 0 atoms in the A structure and the displacements from the symmetrized position obtained by DLS. Ellipsoids are based on thermal parameters reported by Knowles, Rinaldi, and Smith (7) and are scaled to enclose 50% probability. The diagrams were generated with the aid of computer program ortep by C.K. Johnson...

Johnson, C. K. "ORTEP A Fortran Thermal-Ellipsoid Plot Program for Crystal Structure Illustrations", ORNL-3794 Rev.,... 

The "last step" is to use a plotting program to yield a nice picture of atom positions, bonding, thermal vibration ellipsoids, and packing this is an ORTEP plot (Johnson s163 Oak Ridge Thermal Ellipsoid Program) see Fig. 11.73. 

In addition to local programs, the following were used on the CICT CII-HB DPS 8 Multics System Main and co-workers Multan Busing, Martin and Levy s Orffe Johnson s Ortep. 

Semi-empirical strain energy calculations for cyclooctane have been carried out by four groups 10-13,35-37) (Table 2). The perspective drawings 38) in Fig. 1 were drawn by the computer program Ortep 39) with the parameters calculated by Hendrickson, n) Table 2 gives dihedral angles, the sets of... 

All calculations were done on a CDC-6600 computer, using unpublished versions of least-squares, FORDAP, and other programs written and revised by A. Zalkin. All drawings were done using ORTEP, by C. K. Johnson, Oak Ridge National Laboratory, June 196S. 

The reader should now appreciate that the use of fractional atomic coordinates to arrive at molecular geometry is straightforward. This is evident on inspection of crystal structure determinations in the scientific literature. The effects of thermal motion and slight disorder are illustrated by use of the computer program ORTEP. The amplitudes of... 

Visual representations of the extent to which an atom is displaced in various directions are obtained from thermal ellipsoid plots of displacement parameters these are commonly drawn by use of the program ORTEP... 

---