============================================================================== K R I B E R : U S E R M A N U A L Version 1.0 (January 1991) ============================================================================== KRIBER is an interactive PASCAL program to - calculate distances and angles. - generate input files for the program DLS-76 [1] and for the program LOADAT of the X-Ray Rietveld System XRS-82 [2]. - calculate coordination sequences and loop configurations Author: Roland Bialek Institut fuer Kristallografie und Petrografie ETH-Zentrum, CH-8092 Zuerich, Switzerland 1. Description of the program (will be sent to J. Appl. Cryst.) ========================== 1.1 The crystallographic problem ---------------------------- To set up an input file for the distance least squares program DLS-76 [1] or the geometric restraints for XRS-82 [2], all the symmetrically independent distances and angles of a framework have to be determined and DISTAN and ANGLE lines written in the correct format. This is time consuming, especially if the coordinates of the atoms are estimated from a physical model and the crystallo- graphic description of the connectivity of the atoms must be determined. From basic structural data, the program KRIBER generates complete input files for both programs and calculates additional topological values to test the connectivity of a framework. 1.2 Method of solution ------------------ The basic structural information (space group symbol, cell parameters, posi- tional coordinates and coordination numbers) is read interactively or from a file. The symmetry information for standard and non-standard settings is read from a supplied data file. The program calculates distances and angles. The connectivity of the atoms is determined automatically from the shortest interatomic distances, or can be generated and changed interactively. For framework oxide structures (e.g. zeolites), one can start with the non-oxygen atoms only (e.g. T-atoms) and after establishing the connectivity the program will place oxygen atoms midway between the non-oxygen atoms. Then an input file for the program DLS-76 (with or without TETCON lines) or for the program XRS-82 is generated, using prescribed values for the distances and angles from a user-supplied file. To test the topology, a procedure for calculating the coordination sequences of the framework [4,5,6] is also incorporated. Its result will be compared with the known coordination sequences listed in the Atlas of Zeolite Structure Types [7]. In addition loop configurations [8] can also be calculated to facilitate error checking (comparison of the internal model with the real one). 1 1.3 Software and Hardware environment --------------------------------- The program is written in standard PASCAL and has been implemented and fully tested on a CYBER 855 running under NOS/VE 1.5.2. It has also been used successfully on a MicroVAX II machine under VMS 5.2. The program runs inter- actively. No external library is required. The output is written to the terminal screen and, if desired, to a list file. The longest line in the output file is 80 columns wide. No special peripherals are needed. 1.4 Program specifications ---------------------- The program consists of a main program, 123 procedures and 16 functions. It contains about 3300 lines of PASCAL source code. The maximum number of atom positions, bonds and independent bonds and angles can easily be changed before compilation in the constant declaration part of the source code. The program has been tested with different zeolitic frameworks. 1.5 Documentation ------------- A user manual is available as a machine-readable file. There is also an online-help command to show a summary of all commands. A worked example is provided. 1.6 Availability ------------ Copies of the user manual, the program source code and its data files are available from Ch. Baerlocher, Institute of Crystallography, ETH-Z, CH-8092 Zurich, Switzerland. It can be provided via electronic mail, or on a user-supplied 9-track magnetic tape (1600 or 6250 bpi), TK50 or TK70. Tapes can be written with either COPY or VMS BACKUP format. A nominal fee (SFr 75.-) will be charged to cover handling costs. References ========== [1] Ch. Baerlocher, A. Hepp, W.M. Meier: DLS-76, a program for the simulation of crystal structures by geometric refinement. Institut fuer Kristallo- graphie und Petrographie, ETH Zuerich. [2] Ch. Baerlocher: The X-ray Rietveld System, XRS-82, Version of September 1982. Institut fuer Kristallographie und Petrographie, ETH Zuerich. [3] International Tables for Crystallography, Volume A, Space-group symmetry (Edited by T. Hahn) 1983. [4] G.O. Brunner & F. Laves: Wiss. Z. Techn. Univers. Dresden 20, 387 (1971) H.2. [5] G.O. Brunner: J. Solid State Chem. 29, 41-45 (1979). [6] W.M. Meier & H.J. Moeck: J. Solid State Chem. 27, 349 (1979). [7] W.M. Meier & D.H. Olson: Atlas of Zeolite Structure Types, Second Revised Edition, Butterworths (1987). [8] W.M. Meier: Pure & Appl. Chem. 58, 1323-1328 (1986).