CRYSTALS v14.40

Jan 062012

The CRYSTALS v14.40b installer is now available to download for the Windows platfom.

[Update: 14.40b fixes failure when importing reflections from Agilent cif_od files]

Selected highlights include:

  • New data import tools for most diffractometer types.
  • Asymmetric distance, Uij and adp vibration restraints.
  • Automatic lookup of neutron scattering factors.
  • Calculation of s.u’s on torsion angles in #TORSION.
  • Consistent updating of weights when importing and re-importing reflection data.
  • Punch of lists 2, 3, 4, 13, 23, 25, 28, 29, 31 is now possible (missing generalised 6 & 30 still).
  • SQUEEZE: Fix compatibility with recent versions of Platon.
  • Command line users from France will be please to learn that you can now use ampersand (&) as well as # or \ to prefix a command. This symbol can be generated on French keyboards without using shift.
  • Numerous other bug fixes…
Posted by Richard Cooper on January 6, 2012 CRYSTALS Tagged with:

CRYSTALS v14.23

May 122011

CRYSTALS v14.23c installer is available to download for the Windows platfom.

[Update - patched version 1423c released 27 May, fixes format problem with tiny weights in FCF, CIF input bug]

Selected highlights:

  • Added bond colouring to indicate either element type, or disordered part
  • Improved robustness of weighting scheme 17 (Shelx weights)
  • Output observation weights in FCF CIF
  • Allow omission of Friedel pairs of reflections from Absolute Configuration plots.
  • Fixed crash on ‘Select All’ atoms for large structures.
  • Fixed Hide/Show H button on toolbar.
Posted by Richard Cooper on May 12, 2011 CRYSTALS Tagged with: ,

CRYSTALS 14.21

Apr 212011

CRYSTALS v14.21 installer is available to download for the Windows platfom.

Selected highlights:

  • Constraints (List 12), restraints (List 16) and manually omitted reflections (List 28) are appended to the CIF for easy reference.
  • Punch for list 1 is now possible.
  • Included slant 2Fo-Fc maps on the menu.
  • Fixed 2 bugs in #Perhydro: phenyl rings now work again and addition of H to disordered components is fixed.
  • New list 9 stores parameter standard uncertainties from last cycle of least squares.
  • New script for reading general CIFs from diffractometers.
  • New script for centering structures in cells.
  • Reduced number of questions during reading back of Superflip solutions.
  • New script for editing f’ and f”.

 

Posted by Richard Cooper on April 21, 2011 CRYSTALS Tagged with: ,

CRYSTALS 14.11

Jul 312010

CRYSTALS v14.11 is available as a beta-test.

Many small changes in Regularise Replace thanks to a CRYSTALS workshop in Toulouse organised by Carine Duhayon and Laure Vendier.

Cif generator now properly includes esds on refined hydrogen bonds, has incrreased figure-fields for cell parameters, and appends constraint and restraint information as _iucr_ data items at end of cif.

Improved scaling of difference Pattersons – see forthcoming paper by Flack, Sadki, Thompson & Watkin.

Absolute configuration routine (based on PLATON with Ton Spek’s permission) extended to provide more diagnostics and additional data to be re-input as absolute-structure strengthening restraints (see paper by Flack et al. above).

Error tracking for “USE” files has been improved.

Collaboration with Ernesto Mesto (Dipartimento Geomineralogico – Università degli Studi di Bari) uncovered over-sights in the original 1979 code, which lost contributions when a twin component fell onto a centring absence. Difference maps with twinned data now seem to reveal hydrogen atoms very reliably.

Posted by Richard Cooper on July 31, 2010 CRYSTALS Tagged with: , , , , , , ,

CRYSTALS 12.87d

Jun 162009

Crystals version 12.87d is available for download. (June 2009).

Posted by Richard Cooper on June 16, 2009 CRYSTALS Tagged with: ,
© 2012 Chemical Crystallography Suffusion theme by Sayontan Sinha