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About us Diamond Endeavour Match! Pearson's CD  
About Endeavour
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An Endeavour trial version is available free-of-charge and can be downloaded. More...

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Purpose

Crystal structure solution from powder or single crystal diffraction data using a combined global optimization of the difference between calculated and measured diffraction pattern and of the potential energy of the system ("Pareto optimization").

Functions

Structure Solution:

  • Structure solution from conventional X-ray laboratory diffractometer as well as synchrotron, neutron or electron diffraction data
  • Input required:
    • unit cell parameters
    • diffraction data: either powder diffraction data (integrated intensities at Bragg angles (not profile/step-scan data), imported from Philips, Bruker-AXS, Stoe), or single crystal diffraction data (I(hkl), |F(hkl)| or F2(hkl)), e.g. imported from SHELX-file
    • contents of the unit cell (composition or molecular structure plus number of the formula units)
  • "Wizard" for the easy preparation of the input data
  • Automatic adjustment of all structure solution calculation parameters
  • Calculation of profile patterns from experimental and calculated peak lists, instead of just comparing the intensities of correlated peaks. By doing so, the R-factor calculation is much less sensitive to 2theta errors and wrong peak assignments. In earlier versions of Endeavour, this problem frequently lead to wrong R-factor values and could prevent a whole crystal structure from being solved.
  • Automatic space group determination from resulting structure
  • Optional or automatic check/correction of 2theta errors.
  • Automatic checking of peak correlations (optional, active by default).
  • Several "advanced settings", e.g. flexible molecules, jump widths, peak triangles, Simulated Annealing parameters etc. - available from the structure solution wizard.
  • Viewing of the intermediate steps of the structure solution process: progress (% finished), R-Value, list of correlated calculated and observed peaks, structure picture, and diffraction diagram in user-defined arrangement side-by-side.
  • Auto Build function to visualize the crystal structure of each intermediate step, e.g. the unit cell, with or without bonds, with or without polyhedras, molecules, etc.
  • Report View displaying the results of Pareto optimization as formatted text, that can be copied to clipboard, saved, or printed.
  • Easy editing, calculation, and fitting of potential parameters (simple repulsion, Lennard-Jones).
  • Minimum interatomic distances for all element pair combinations (derived from Pearson's Crystal Data) are now implemented (no need for manual adjustment of parameters for the simple repulsion potential anymore)
  • Support for molecular as well as for atomic crystal structures. Molecules can be fixed at certain positions and may rotate along a reference atom. 
  • Symmetry Finder with automatic or interactive transformation to higher space group.
  • "Structure Solution" by either energy minimization or diffraction data alone is possible. Manual selection of rotatable bonds within the molecule(s) for variation during structure solution calculation.
  • Import of 3-dimensional molecular structures from various file formats including Diamond (*.dsf), Cambridge CSD-FDAT (*.dat, *.fdat, *.csd), MDL Molfile/SDFile (e.g. from ACD ChemSketch) (*.mol, *.mdl, *.sd), Cerius2 CSSR (*.cssr, *.dat), Sybyl MOL/MOL2 (*.mol, *.mol2) and CIF (*.cif) files.
  • Molecules can also be sketched and transformed into 3D using ACD ChemSketch Freeware which can be installed from the Endeavour 1.x CD-ROM.

Structure Visualization:

  • Settings for the structure visualization "Autobuild" function (e.g. molecules, polyhedra) are now adjusted automatically, taking into account the "chemistry" of the compound under investigation
  • Manual input or change of structural parameters and bibliographic data.
  • Imports structure data from crystal structure databases (Inorganic Crystal Structure Database, Cambridge Structural Database, Protein Data Bank), from Pauling File (Inorganic Material Database), from Crystallographic Information File (CIF), from SHELX format, as well as from several molecular structure formats.
  • Creating contents of unit cell, super-cell, or any arbitrary range of the crystal lattice.
  • Discussion of connectivity assisted by histograms showing the distribution of distances between selected atom types, together with automatic calculation of distance ranges.
  • Completion of coordination spheres around selected atoms.
  • Generation of molecules or completion of molecular fragments that have been clipped at the cell edges (packing diagrams).
  • Ball-and-stick, wire, and space filling model. Central or parallel projection, depth cueing, stereo display.
  • Photo-realistic rendered models with user-defined light source and material properties (OpenGL).
  • Rotating, shifting, and zooming: mouse-controlled, step-by-step by keyboard, or numerically. Views along specified axes or towards hkl-planes.
  • Coordination polyhedra around selected atoms or manually constructed, with hatched, opaque, or transparent faces.
  • Display of thermal ellipsoids to visualize anisotropic displacement parameters.
  • Labelling of atoms and bonds. Variation of colors, styles and radii of atoms and bonds, either by type or individually assigned.

General:

  • 32 Bit MS Windows 98/ME/(NT)/2000/XP/Vista application with Multiple Document Interface (MDI), context-sensitive menus, and toolbars. Allows "simultaneous" handling of multiple structures.
  • User-defined arrangement of structure picture and diffraction diagram as well as several textual data side-by-side.
  • Multiple-step Undo and Redo function.
  • Calculation or interactive measuring of distances, angles, and torsion angles, including standard uncertainties.
  • Export to crystal and molecular structure formats, peak and |F(hkl)| formats, Windows metafile, several bitmap formats, as well as to Virtual Reality Modelling Language (VRML).
  • Online update (automatic or manual).

System requirements

  • Personal computer with MS Windows® 98, ME, 2000, XP, Vista, Windows 7, Windows 8/8.1 or Windows 10 operating system
  • Microsoft Internet Explorer 5.01 or higher
  • 64 MB of RAM
  • 100 MB of free disk space
  • Graphics resolution of 1024 x 768 pixels with 32,768 colors ("High Color")