Figure 11.

Stereographic projections of
the 32 crystallographic point groups.

Micro-translations

Rotational symmetry operations can be combined with translations of part of the

unit cell creating entirely new symmetry operations. Proper rotations combined
with translations give rise to operations described as screw axes. Mirror planes that
are combined with translations give rise to glide plane operations.

The symbol for a screw axis is nm where n indicates the type of rotation and the
translation is (m/n) of the unit cell. A 21 operation is a rotation followed by a
translation of 1/2 of the cell parallel with the rotation axis. There are a total of 11
types of screw axes, 21, 21, 31, 32, 41, 42, 43, 61, 62, 63, 64, and 65. Some pairs of
screw axes rotate the objects in opposite directions. The opposite pairs are the
31 and 32, the 41 and 43, the 61 and 65, and the 62 and 64.
Glide operations occur when a mirror operation is followed by a translation. The
translation directions either are parallel with a unit cell direction or are parallel
with a combination of cell directions. Glide planes are described by the direction of
the translation. The direction of the mirror plane is either explicitly given or is
implied for example in the space group symbol. Glide plane operations exist in all
three directions and in pairs of directions. Glides that translate by half of the cell in
two different directions are called n glides. An object undergoes an n glide
operation reflecting in the (001) plane would be translated by (a + b)/2.

An example of an a, b, or c glide plane.

An example of an n glide plane.

There is one additional type of glide plane, the diamond glide, d. It occurs only in
space groups with face- or body-centered cells, and is characterized by a
translation of (±a ± b)/4, (±b ± c)/4, (±c ±a)/4, or similar translations. As the
denominator implies, 4 consecutive d glides are required to return an object to a
lattice-translated version of itself.
In a recent version of the International Tables for Crystallography, Vol. A,
the double glide called the e-glide is described.14 The e glide occurs only in
centered cells and is defined by as two separate glides that reflect in planes that are
parallel and have translations one of the other two cell directions. This type of
glide was proposed by the third Nomenclature Report of the IUCr.15

Symmetry of the Reciprocal Lattice

The real cell parameters are determined by the relative positions of the reciprocal
lattice points. Actually the reciprocal cell parameters are determined during a
process known as indexing the diffraction pattern. From the reciprocal cell
parameters the real cell parameters are then calculated according to the relations
below.

a = b* × c* = (b* c* sin α*) / V*

b = c* × a* = (c* a* sin β*) / V*

c = a* × b* = (a* b* sin γ*) / V*

V* = 1/V = a*b*c* (1-cos2 α*-cos2 β*-cos2 γ* + 2 cos α* cos β* cos γ*)

cos α = (cos β* cos γ* - cos α) / (sin β* sin γ*)

cos β = (cos γ* cos α* - cos β) / (sin γ* sin α*)

cos γ = (cos α* cos β* - cos γ) / (sin α* sin β*)

Laue Class

The relative intensities in a diffraction pattern are dependent on the electron

density distribution of the sample. This electron density distribution must follow
the symmetry of the crystal itself. This symmetry is called the Laue class. The
Laue class for a sample is described as one of the 11 centrosymmetric point
groups. Note that the appropriate centrosymmetric point group or Laue class for a
sample can be identified by adding a center of symmetry to the point group
operations of the particular crystallographic point group of the sample.

Friedel's Law

The additional center of symmetry is due, at least approximately, to the fact that
diffraction or interference effects are inherently centrosymmetric. The intensity of
the (h k l) point in the reciprocal lattice comes from scattering of the electron
density that is parallel to the (h k l) planes in the crystal. Similarly, the intensity of
the (h k l) point comes from the electron density in planes parallel with the (h k l)
planes in the crystal. But since the (
h k l) planes and the (h k l) planes are simply opposite in direction, then the
intensities of the (h k l) and (h k l) points in the reciprocal lattice should be, at least
approximately the same. This equality relationship between the intensites of (h k l)
and (h k l) is called Friedel's law.

For the intensity data from a chiral compound, Friedel's law can be broken by the
anomalous scattering of heavy atoms. In these data sets the reciprocal lattice has
the same symmetry as the symmetry of the point group of the crystal. Thus if the
point group symmetry of the crystal is shown to be 222 then the intensities would
exhibit 222 symmetry. The anomalous scattering of heavy atoms is not a strong
effect, so the intensities will still approximately exhibit Friedel's law.

Symmetry-Equivalent Intensities

One simple way to determine which data should have equivalent intensities based
on symmetry is to consider the stereographic projection of the point group of the
sample. From a simple examination of the stereographic projection, you can
determine the symmetry-related (x, y, z) coordinates. Simply convert the x
coordinates to h, the y coordinates to k, and the z coordinates to lvalues. The
symmetry-equivalent intensities are then determined.

A monoclinic crystal, has the Laue symmetry of 2/m. The equivalent coordinates,
assuming a b-unique axis, are given as (x, y, z), (-x, y, -z), (-x, -y, -z), and (x, -y,
z). Thus the intensities of the (h k l), (h k l), (h k l), and (h k l) lattice points should
have equivalent values. Note that this also means that the intensities of the (h k l),
(h k l), (h k l), and (h k l) should also be equivalent to each other but are not
necessarily equivalent to (h k l), etc.

If a monoclinic compound is chiral then the intensities would be expected to have

only 2 point group symmetry. Thus the intensities of the (h k l) data are equivalent
to the intensities of the (h k l) data. Similarly, I(h k l) = I(h k l); I(h k l) = I(h k l);
and I(h k l) = I(h k l).

If a crystal happens to have all three cell angles = 90.0° within experimental error
then most workers would guess that the sample had orthorhombic symmetry. In
most cases this guess would be correct, but not in all cases. If I(h k l) = I(h k l)
and I(h k l) = I(h k l), but I(h k l) ≠ I(h k l), then the sample has monoclinic not
orthorhombic Laue symmetry. The symmetry of the Laue class is dictated by the
symmetry of the reciprocal lattice intensities not the apparent symmetry of the cell
parameters. The cell parameters only dictate the possible highest symmetry of the
sample.

Systematic Absences