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Cell Parameters for PbSO4at 5K using Data Set A
Parameter Value
a (Å) 6.9267(4)
b (Å) 8.4161(5)
c (Å) 5.3687(3)
alpha 90
beta 90
gamma 90
V (Å3) 312.97(3)

Instrumental parameters and final residuals for
PbSO4 at 5K using Data Set A - Space Group Pbnm
Formula (Z=4) PbSO4
Number of parameters refined 32 Space group Pbnm
Scale factor 2.62(4)
Zero point 0.075(3)
Pseudo-Voigt (FCJ Asym) peak width parameters (°2) U 0.8(1) V -0.66(8) W 0.31(2)
Rwp 5.19% Rexp 2.83
Rp 3.97% c2 3.3

Final atomic coordinates, isotropic temperature factors and fractional occupancies for Data Set A
Atom x y z Biso (Å2) Occupancy
Pb(1) 0.1672(4) 0.1893(2) 0.25 0.1(1) 0.5
S(1) 0.1908(9) 0.435(1) 0.75 1.1(1) 0.5
O(1) 0.0918(4) 0.5910(5) 0.75 0.8(1) 0.5
O(2) 0.0411(7) 0.3076(4) 0.75 0.4(1) 0.5
O(3) 0.3060(3) 0.4188(3) 0.9747(3) 0.3(1) 1.0

Atom-Atom Distances
Atom1 - Atom2 Distance (Å)
S(1) to O(1) 1.486
S(1) to O(2) 1.493
S(1) to O(3) 1.451
S(1) to O(3)' 1.451

Angles (Atomx-S(1)-Atomy)
Vertex Leg 1 (Atomx) Leg 2 (Atomy) Angle
S(1) O(1) O(2) 108.16°
S(1) O(1) O(3) 109.68°
S(1) O(1) O(3) 109.68°
S(1) O(2) O(3) 108.34°
S(1) O(2) O(3) 108.34
S(1) O(3) O(3) 112.52°

Rietica did not produce estimated standard deviations for the bond lengths or bond angles - probably due to a poor model structure. The " ' " indicates that the co-ordinates of this atom are symmetry related (by a mirror plane in this instance) to the co-ordinates of a refined atom with the same name.

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