|
IDN
|
Description
|
| 1 |
data set key (1 designates dataset 1,
etc.) |
| 2 |
wavelength (weighted mean) in
Angstroms |
| 3 |
wavelength line1 in Angstroms |
| 4 |
wavelength line2 in Angstroms |
| 5 |
wavelength line3 in Angstroms |
| 6 |
relative weight wavelength line1 |
| 7 |
relative weight wavelength line2 |
| 8 |
relative weight wavelength line3 |
| 10 |
linear absorption coefficient in
1/mm |
| 11 |
sort mode applied by SORTRF |
| 12 |
sorting order of hkl as slow/med/fast
(
312is
l slow, k fast) |
| 13-15 |
a, b, c cell dimensions in Angstroms |
| 16-18 |
cosα, cosβ,
cosγ |
| 19-21 |
α, β, γ in cycles
(2π = 1.0000) |
| 22 |
cell volume |
| 23-25 |
e.s.d. of a, b, c in 13-15 |
| 26-28 |
e.s.d. of α, β, γ in
19-21 |
| 29 |
e.s.d. of cell volume in 22 |
| |
|
| 31 |
sense of rotation of chi circle; +1 for
clockwise, -1 anticlockwise |
| 32 |
sense of rotation of phi circle
 |
| 33 |
sense of rotation of theta or two theta
circle |
| 34 |
sense of rotation of omega circle |
| 35 |
reflection scanning method used during data
collection |
| |
1= theta two theta 2= Wyckoff 3=
omega |
| 36 |
hkl permitted sign pattern as packed word
(0=-; 1=+) |
| 40 |
diffractometer type (1 char) E=Enraf Nonius,
G=GE-XRD, |
| |
H=Hilger Watts, P=Picker, S=Siemens
(Nicolet/Syntex) |
| |
T=Stoe, W=Philips, O=other. |
| 41-49 |
orientation matrix UB (11, 12, 13, ...,
33) |
| 50 |
monochromator two theta angle (in
degrees) |
| 51 |
monochromator perfection factor (0 to
1.) |
| 52 |
polarization ratio for incident beam on
crystal
 |
| 53 |
e.s.d. of polarization ratio |
| 54 |
refinement weight of polarization
ratio |
| 55 |
dihedral angle between monochromator and
diffraction planes |
| 56 |
incident beam half width and
intensity |
| 57 |
polarization factor of source beam (0.0 to
1.0) |
| |
|
| 81 |
temperature of cell and intensity
measurement in Kelvin |
| 82 |
pressure of cell and intensity measurement
in GPa |
| |
|
| 85 |
experimentally measured crystal
density |
| 86 |
e.s.d. of 85 |
| 87 |
calculated crystal density |
| 88 |
e.s.d. of 87 |
| 89 |
wavelength of radiation used in cell
refinement |
| 90 |
number of hkl used in cell
refinement |
| 91 |
min theta for cell determination |
| 92 |
max theta for cell determination |
| 93 |
radiation used in cell and intensity
measurement as an element symbol or source (20
chars) |
| 94 |
type of radiation used in cell and intensity
measurement (1=neutrons,2=electrons, 3=X-ray Mo
Kα, 4=X-ray Cu Kα, 5=X-ray Ag
Kα,6=X-ray synchrotron ) |
| |
|
| 100 |
number of scale groups |
| 101..100+n |
F relative scale factor for scale group n
(max=64) |
| 201..200+n |
scale group numbers associated with the
scale factors |
| |
|
| 300 |
Number of crystal faces |
| 301-303 |
h, k, l of crystal face 1 |
| 304 |
distance of crystal face 1 from centre in
mm. |
| 305 |
angle phi of crystal face 1 |
| 306 |
angle chi of crystal face 1 |
| 307 |
angle kappa of crystal face 1 |
| 308 |
e.s.d. of distance (IDN 304) |
| 309 |
weight of distance (IDN 304) in
refinement |
| 311-319 |
as for 301-309 for crystal face 2, up to 20
faces |
| |
|
| 501-502 |
min and max h for measured intensities
before averaging |
| 503-504 |
min and max k for measured intensities
before averaging |
| 505-506 |
min and max l for measured intensities
before averaging |
| 507-508 |
min and max θ for measured
intensities in degrees |
| 511 |
intensity measurement method (40
chars) |
| 512 |
radiation monochomator description (40
chars) |
| 513 |
absorption method applied (40 chars) |
| 514 |
intensity averaging process (40
chars) |
| 515 |
intensity reduction process (40
chars) |
| |
|
| 521 |
total number of reflections measured |
| 522 |
number of reflections after averaging of
equivalents |
| 523 |
averaged coefficient Y (1=F; 2=
 ; 3=I) |
| 524 |
R-factor of averaged coefficients (sum of Y
diff)/(sum of Y) |
| 525 |
(sum of sigma(Y))/(sum of Y) |
| 526 |
absorption transmission T min |
| 527 |
absorption transmission T max |
| |
|
| 531-535 |
criteria used for rcodes 1 to 5 (40 chars
each) |
| 536-540 |
number of reflections assigned rcodes 1 to
5 |
| 541 |
radius of crystal sphere/cylinder in
mm |
| 542 |
e.s.d. of radius |
| 543 |
refinement weight of crystal radius |
| 544 |
length of crystal cylinder in mm |
| 545 |
e.s.d. of crystal length |
| 546 |
refinement weight of crystal length |
| 547 |
counter dead time in microseconds |
| 548 |
e.s.d. dead time |
| 549 |
refinement weight of dead time |
| 550 |
wavelength of beta-filter absorption
edge |
| 551 |
crystal size max in mm |
| 552 |
crystal size mean in mm |
| 553 |
crystal size min in mm |
| 560 |
crystal colour (20 characters) |
| 561 |
crystal shape (20 characters) |
| |
|
| 601 |
number of standard reflections |
| 602 |
number of reflections measured between
standards |
| 603 |
standards decay ratio |
| 604 |
time (in minutes) between standards |
| 610-612 |
h, k, l of standard reflection 1 |
| 613-615 |
h, k, l of standard reflection 2, up to 30
standards |
| |
|
| 701 |
number of attenuator filters |
| 702 |
attenuator filter index for filter 1 |
| 703 |
reciprocal transmission factor (> 1.0)
for filter 1 |
| 704 |
e.s.d. in rec. transmission factor for
filter 1 |
| 705 |
refinement weight of rec. transmission for
filter 1 |
| 706-709 |
like 702-705 for filter 2 |
| |
|
| |
1
See program
ABSORB
for the definition
of angles.
|
| |
|
