Dipartimento di Chimica Generale ed Inorganica,

Chimica Fisica e Chimica Analitica

della Universita' degli Studi di Parma, Italy

E-mail: nardelli@ipruniv.cce.unipr.it

The computer programs of the following list can be downloaded by clicking on the name of the program .

The FORTRAN sources have the extention .FOR, while the compiled
codes

have the extentions: .EXE for PC/DOS, .sg for Silicon Graphics machines.

The source codes can be compiled on every machine equipped with

suitable FORTRAN77 compiler.

To run these programs key in the name of the program with no

extention if operating under DOS, with the extention .sg if on a

Silicon Graphic machine.

For all the programs the computer asks for the names of the
input and

output files that have to be keyed in by the user.

More detailed instructions are given as comments at the heads
of the

source codes.

The author will be glad to be informed by e-mail about the success

(or the failure) of downloading and use of the programs.

===================================================================

ATOMCHAR ( download
.FOR .EXE
.sg )

calculates the atomic charges in a molecule and gives the input for

ROTENER. Two options are considered according to the methods of:

- D.W. Smith (1990). J.Chem.Ed.,67, 559-562,

- J. Gasteiger & M. Marsili (1980). Tetrahedron, 36, 3219-3228.

Data Input: Input of PARST

===================================================================

CHANGDAT (download .FOR
.EXE
.sg)

modifies the lattice parameters, reflection indices, atomic coordinates

and anisotropic displacement parameters according to given rotation

matrices and a translation vector. Three options are available:

(1) reflection indices in the F^2^ (or F) SHELX
name.hkl input

file;

cell constants, atomic coordinates and anisotropic
displacement

parameters in:

(2) name.ins input file of SHELXL-93,

(3) input file of PARST.

The matrices and vector are keyed in by the user when requested

interactively.

====================================================================

CIFPARST (download .FOR.EXE.sg)

creates an input file for PARST97 from a CIF. The file may require

some editing to consider: l.s. planes, l.s. lines, ring conformation

analysis, comparison of molecules or fragments, etc.

====================================================================

CYLABS (download .FOR.EXE
.sg)

calculates the absorption correction for a cylindric single crystal

sample by interpolating data from a table giving the absorption

correction factors. The table is that of Int.Tab. vol. C (1992)

p. 523; Tab. 6.3.3.3 for values of muR in the range 0-2.5, and Int.

Tab. vol.II (1959) p.302; Table 5.3.6 B for muR in the range 2.6-

10.0. The interpolation procedure illustrated by C.W.Dwiggins jr

(Acta Cryst.(1975).A31,146-148) is used with some modification.

The program corrects for absorption the observed squared structure

factors or structure factors in the input table for SHELXL-92 or

SHELX-76, respectively [FORMAT(3I4,2F8.2,3X,I1)].

The muR value, the absorption correction as a function of theta,

the max., min. and mean values of transmission factors, error

messages (if any) are quoted in a file named CYLABS.RIS.

====================================================================

CSDPARS (download .FOR.EXE.sg)

sets up an input file for PARST from a FDAT file of the Cambridge

Structural Database (CSD).

N.B. The output file require a minimum of editing
before to be

used. In particular instructions for L.S. planes or lines, rings,

comparison of molecules or moieties must be added.

In case of centrosymmetric space groups, only the
origin on a

symmetry center is considered.

==================================================================

DSTANTAB (download .FOR.EXE.sg)

This routine makes a table of bond distances and angles suitable

for publication (after a minimum of editing not involving numerical

data) from the PARST output.

Both cases, thermal parameters and no-thermal parameters,
are

considered.

=====================================================================

HYDROGEN (download .FOR.EXE
.sg )

The coordinates of the hydroxyl and water hydrogens are calculated
on the basis of

geometric and force-field considerations. The two possibilities, hydroxyl
and water,

are run independently. Two files of input are requested: (1) the input
of PARST97,

(2) a file giving the atom partial charges. The program asks for the
names of the

input and output files. The output gives the hydroxyl or water hydrogen
coordinates

and the hydrogen bonds. On request, output of geometric data and non
bonded energy

profiles is also given. (Submitted for publication to Journ. Appl.
Cryst. (1999).

Files of example are: ESHPAR.INP
(example of hydroxyl 1st input),

ESHCRG.INP
(example of hydroxyl 2nd input), ESH.OUT
(example of hydroxyl output); ESWPAR.INP
(example of water 1st input), ESWCRG.INP
(example of water 2nd input), ESW.OUT
, (example of water output).

==================================================================

MORPHO (download
.FOR .EXE
.sg)

Calculates the linear axial ratio (a:b=1:c), the linear interaxial

angles (alpha, beta, gamma), the polar axial ratio (p0:q0:r0=1), the

polar interaxial angles (lambda, mu, nu), the gnomonic projection

constants (p0',q0', x0',y0') and coordinates (x',y') from the

two-circle optical goniometer (phi, ro) measurements or from X-ray

crystal data. In addition, if the distances of the faces from a point

inside the crystal are given, the crystal corners are calculated.

Stereographic and gnomonic projections are also plotted. Also X-ray

data are considered (M. Nardelli, Proceedings of the Sixth European

Crystallographic Meeting, Barcelona, Spain, 28 July - 1 August 1980,

p.184).

====================================================================

ORDRIFL (download .FOR
.EXE
.sg)

Given an input file containing the reflections in the form:

h k l Fo sigma(Fo) (3I4,2F8.2)

where Fo is the structure factor or the corrected intensity, on

request, the program checks for the Laue Class by listing the couples

of equivalent reflections, and gives the sum of the structure factor

differences. Then collects the reflections in groups (h00, 0k0, 00l,

0kl, h0l, hk0, hkl) to make easier the analysis of the systematic

absences and gives, for each group, the sums of the structure factors

with the corresponding percentages and the numbers of reflections.

==================================================================

PARS9396 (download .FOR
.EXE
.sg)

creates the input file for PARST97 (atom labels 6A1) from the input

file of PARST93 (atom labels 4A1).

==================================================================

PARST97 (download .FOR
.EXE
.sg)

a system of computer routines for calculating molecular parameters

from results of crystal structure analyses. [Computer & Chemistry,

(1983), 7, 95-98; J. Appl. Cryst. (1995). 28, 659].

The program calculates: Niggli's reduced cell, orthogonal
co-

ordinates, principal axes of thermal ellipsoids, bond lengths

(uncorrected and corrected for thermal motion), angles, torsions,

planes, straight lines, angles formed by planes and lines, puckering

and displacement asymmetry parameters of rings, spherical polar co-

ordinates for stereographic projections, intramolecular and inter-

molecular contacts, possible hydrogen bonds, coordinates of hydrogens

in typical groups, for a given set of atoms. The s.u.'s for all

these magnitudes are calculated. Comparison of the coordinates of

pairs of subsets of atoms is also considered to check for lost

symmetries.

==================================================================

PARSTCIF (download .FOR
.EXE
.sg)

creates a CIF file from the output of PARST [Comput. Chem. (1983).

7,95-98; J. Appl. Cryst. (1995). 28, 659], according to the rules

explained by S.R. Hall, F.H. Allen and I.D. Brown in: "The

Crystallographic Information File (CIF): a New Standard Archive

File for Crystallography" [Acta Cryst.(1991). A47, 655-685].

The file can be used for submitting structural papers to Acta Cryst.

by Electronic mail according to the instructions given in Acta Cryst.

(1997). C53, 147-162.

==================================================================

PARSTINS (download .FOR
.EXE
.sg)

allows to get the input file for SHELXL-93 from the file input of

PARST97.

N.B.- If KY=0 the wavelength is missing so it is given as 0.00000.

Some editing and checking of the file could be necessary.

==================================================================

PREP97 (download .FOR
.EXE
.sg)

sets up the input files for PARST97 and for THMV7 from the *.lst file

obtained by SHELXL-93 and SHELXL-97.

N.B.- The output files require a minimum of editing before to be used.

In particular instructions for L.S. planes or lines, rings, comparison

of molecules or moieties must be added.

==================================================================

ROTENER (download .FOR
.EXE
.sg)

calculates the difference molecular non-bonded potential energy

after rotations of one or two molecular fragments about given

directions. The first two atoms of each set to be rotated define

the direction about which the rotations occur. Two options are

available: isolated molecule or molecule in the crystal (static

environment).

The van der Waals energy is calculated only if the atoms
involved

in the contacts are: H, C, N, O, F, Si, P, S, Cl, Fe, Br, Sn, I,

Pb.

The Coulombic energy is considered only if the atomic
partial

charges are given with non zero values.

Literature: J.Chem.Soc.Dalton, 1990, p.179; ibid. 1991, p.203;

Gazz. Chim. Ital., (1991), 121, 433-439; QCPE BULLETIN. (1991), 11,

61; Bull. Chem. Soc. Jpn.(1994). 67, 189-195; J.Chem.Inform. Computer

Sci. (1994). 34, 972-975; Acta Cryst.(1994). C50, 1323-1326

==================================================================

SPHERABS (download .FOR
.EXE
.sg)

calculates the absorption correction for spherical crystals by

interpolating data from a table giving the absorption correction

factors [Int.Tab. vol. C (1992) p. 523; Tab. 6.3.3.3 for values of

muR in the range 0-2.5, and Int.Tab. vol.II (1959) p.302; Table

5.3.6 B for muR in the range 2.6-10.0]. The interpolation procedure

illustrated by C.W.Dwiggins jr [Acta Cryst.(1975).A31,146-148] is

used with some modification.

The program corrects for absorption the observed squared
structure

factors or structure factors in the input table for SHELXL-92 or

SHELX-76, respectively [FORMAT(3I4,2F8.2,3X,I1].

The muR value, the absorption correction as a function
of theta,

the max., min. and mean values of transmission factors, error

messages (if any) are quoted in a file named SPHERABS.RIS

==================================================================

STATRIFL (download .FOR
.EXE
.sg)

considers the distribution of the observed and unobserved reflections

in reciprocal

space, i.e. in shells of sin(theta)/lambda

Input: the *.fcf or *.hkl files of SHELXL-93

==================================================================

TORSTAB (download .FOR
.EXE
.sg)

makes a table of torsion angles suitable for deposition

(after a minimum of editing) from the PARST output.

Both cases, thermal parameters and no-thermal parameters,
are

considered.