|
IDN
|
Description
|
| 1 |
dataset key (1 designates dataset 1,
etc.) |
| 2 |
overall thermal displacement parameter, UOV,
in A
 |
| 3 |
Flack X-absolute configuration parameter
(see also
lrsfls:
) |
| 4 |
Rogers absolute configuration parameter
(see also
lrsfls:
) |
| |
|
| 10 |
packed word of GENEV fragment types |
| 11-13 |
max |h|, |k|, |l| |
| 14-15 |
min and max
sin(θ)/λ |
| 16 |
minimum value of |E1| used for psi(0)
calculation |
| 17 |
minimum value of |E2| used for psi(0)
calculation |
| 18 |
maximum number of reflections used in E
calculations |
| |
|
| 30 |
relative scale, data set to parent |
| 31 |
relative thermal parameter, ΔU, data
set to parent |
| 32 |
closure error |
| 33 |
closure error, anomalous |
| 34 |
number of sin(theta)/lambda bins |
| 35 |
number of F squared bins |
| 36 |
Matthews k value from intercept |
| 37 |
slope of Matthews plot |
| |
|
| 61-69 |
hkl transformation matrix used to convert
measured hkl to theindices of the unique data set
(t11, t21, ....., t33) |
| 71-72 |
min and max of h for unique data set |
| 73-74 |
min and max of k for unique data set |
| 75-76 |
min and max of l for unique data set |
| 77-78 |
min and max of θ for unique data set
in degrees |
| 79 |
high resolution d
(2/sinθ(max)) |
| 80 |
low resolution d
(2/sinθ(min)) |
| 81 |
number of reflections used in
refinement |
| 82-86 |
numbers of reflections with rcodes 1 to 5
used in refinement |
| 87 |
threshold factor applied to sigma(Y) to
classify rcode2 reflections |
| 88 |
coefficient Y used in threshold test (1=F;
2=
 ; 3=I) |
| 89 |
N(Laue symmetry) (in PAKFRL mode =total
number of reflection packets) |
| 90 |
N(Crystal class) - N(Laue symmetry) (in
PAKFRL mode =total number of reflection packets -
rcode 4 reflections - item 89) |
| 91 |
_reflns_Friedel_coverage = item 90/ item
89 |
| 101 |
extinction type (0=Zach.; 1=iso
Becker-Coppens 1; 2=iso B-C 2; 3=isoB-C 1+2;
4=aniso B-C 1; 5=aniso B-C 2; 6= aniso B-C
1+2) |
| 102 |
distribution (0=Gaussian;
1=Lorentzian) |
| 103 |
isotropic extinction type1 parameter
g (see also
lrsfls:
34) |
| 104 |
isotropic extinction type2 parameter
ρ (see also
lrsfls:
35) |
| 105-110 |
anisotropic extinction type1
parameters |
| 111-116 |
anisotropic extinction type2
parameters |
| 117 |
mean Tbar (in mm) |
| |
|
| 200-249 |
closure errors for shells (bins) |
| |
|
| 300-349 |
anomalous closure errors for shells |
