|
IDN
|
Crystal Specific
|
| 1 |
Miller indices packed word, with bit
pattern |
| |
29-21 20-12 11-3 2-0 |
| |
|h| |k| |l|
sign code |
| |
hkl
+++ ++- +-+ +--
-++ -+- --+ ---
|
| |
sign code
0 1 2
3
4 5 6
7
|
| 2 |
sin(theta)/lambda |
| 3 |
reflection symmetry data, with bit
pattern |
| |
15-12 11-5 4-0 |
| |
|
| |
restricted phase epsilon symm.
hkl multiplicity |
| |
code reinforce. factor |
| |
restr. phase code is
0=no
restriction;
1=0/180;
2=30/210;
3=45/225;
4=60/240;
5=90/270;
6=120/300;
7=135/315;
8=150/330. |
| |
|
| 501 |
interpolated scattering factor for atom
type1 |
| 502 |
interpolated scattering factor for atom
type2 |
| ... |
. . . . . . . . . . . . . . . |
| 510 |
interpolated scattering factor of atom
type10 |
| 511-699 |
interpolated scattering factors for many
other atom types orspecial scattering factor
calculations |
| |
|
| |
The 700 numbers are used to store
estimated phase sets for the "native" structure
or "parent" substance.
|
| |
|
| 700 |
Figure of merit; weight of the 'best'
Fourier coefficient |
| 701 |
cos(alpha) for the 'best' Fourier
coefficient |
| 702 |
sin(alpha) for the 'best' Fourier
coefficient |
| 703 |
cos(alpha), most probable |
| 704 |
sin(alpha), most probable |
| 705-709 |
alternate phase set 2 |
| ... ... |
. . . . . . . |
| 795-799 |
alternate phase set 20 |
| |
|
| |
Overview for dataset
n
|
| |
|
| n000-n199 |
measurement parameters |
| n200-n299 |
reduction parameters |
| n300-n499 |
reduced structure factor data |
| n500-n599 |
Hendrickson coefficient data |
| n600-n699 |
normalized structure factor data |
| n700-n799 |
structure factor phase data |
| n800-n899 |
refined structure factor data |
| n900-n999 |
refinement parameters |
| |
|
|
IDN
|
Dataset 1
|
| |
|
| 1000 |
total gross counts |
| 1001 |
total background counts |
| 1002 |
ratio of scan to background time |
| 1003 |
net counts |
| 1004 |
sigma(net counts) |
| 1005 |
phi diffractometer angle in degrees |
| 1006 |
chi or kappa |
| 1007 |
omega |
| 1008 |
2-theta |
| 1009 |
2-theta scan range |
| 1010 |
omega scan range |
| 1011 |
psi azimuthal scan angle in degrees |
| 1012 |
reciprocal scan speed (actual scan speed in
degrees/min is 20.1166divided by this
value) |
| 1013 |
number of contiguous points used in
determining the intensity of thereflection by a
modified Wykoff step scan |
| 1014 |
the time in seconds from the beginning of
intensity data collectionto the end of the current
measurement |
| 1015 |
goniometer status code (*=no problems;
C=position results incollision; D=peak is
miscentered; X=position is not accessible with
machinegeometry) |
| 1016 |
intensity status code (*=normal intensity;
W=too weak to measureS=too strong without
attenuator; T=too strong even with
attenuator) |
| 1017 |
SPD scan speed in degrees/min |
| 1018 |
RFT type of reflection; 0=regular
observation; 1=standardreference; 2=Phi spin for
absorption; 3=special standard reference |
| 1020 |
SCT scan time min |
| 1021 |
SCC scan counts |
| 1022 |
BGT background time min |
| 1023 |
BGL low angle background counts |
| 1024 |
BGH high angle backgound counts |
| 1025 |
EMR |
| 1026 |
ATN attenuator factor (0 means no
attenuator) |
| 1027 |
RFN reflection sequence # |
| 1028 |
RSB |
| 1029 |
RMB |
| 1031 |
calculated maximum step intensity |
| 1032 |
calculated offset in maximum step
intensity |
| 1033 |
calculated peak width parameter |
| 1034 |
calculated background at step scan
center |
| 1035 |
calculated background slope |
| 1041-1045 |
sigmas for 1031-1035 |
| 1046 |
background scan mode (0=stationary,
otherwise scanned) |
| 1047 |
Cp | |
| 1048 |
Cb | Flack et al. JAC (1992) 25,
455-495. |
| 1049 |
Cl | |
| 1050 |
Ch | |
| 1051 |
SCNTP Scan type (Omega-SCNTP*theta) i.e.
SCNTP = 0 means an omegascan and SCNTP=2 means an
omega-2theta scan |
| 1052 |
detector horizontal aperture in
degrees |
| 1053 |
detector vertical aperture in
degrees |
| 1100 |
numbers of steps in a step scan |
| 1101-1199 |
step counts (actual number given in
1100) |
| 1200 |
absorption weighted mean path length Tbar
(mm) |
| 1201 |
absorption correction factor to
I(rel) |
| 1202 |
extinction correction factor to
I(rel) |
| 1203 |
thermal diffuse scattering correction factor
to I(rel) |
| 1204 |
1/Lp factor |
| 1205 |
I(rel) scale factor to scale counts to
I(rel) |
| 1210 |
wavelength in Angstroms for this
reflection |
| 1210+n |
derivative of the transmission factor A with
respect to the distancefrom face n |
| 1300 |
relative intensity I(rel) |
| 1301 |
sigma I(rel) |
| 1302 |
relative F squared
 |
| 1303 |
sigma
 |
| 1304 |
relative |F| F(rel) |
| 1305 |
sigma F(rel) |
| 1308 |
rcode reflection status key (1=obs;
2=less-than; 3=extinction,4=Friedel mate is missing
from Friedel pair; 5=systematically absent) |
| 1309 |
scale group number |
| 1310-1319 |
identical to 1300-1309 but for Friedel
related reflection |
| 1320 |
RFO |
| 1321 |
RST |
| 1322 |
RPS |
| 1501-1504 |
A, B, C, D Hendrickson coeff. Phase prob
distr. (isomorphous) |
| 1505-1508 |
A, B, C, D Hendrickson coeff. Phase prob
distr. (anomalous) |
| 1510 |
calculated |F| from density modification
methods |
| 1511 |
calculated phase (in cycles) from density
modification methods |
| 1600 |
normalized structure factor, E1 |
| 1601 |
normalized structure factor, E2 |
| 1602 |
standard deviation of E1 |
| 1603 |
standard deviation of E2 |
| 1604 |
expectation value for
 ; assuming
random atoms |
| 1605 |
expectation value for
 ; from
fragment information |
| 1606-1630 |
group structure factors in sequence
designated by
cons |
| 1631 |
structure factor phase estimate 1 (in
cycles) |
| 1632 |
weight of structure factor phase estimate
1 |
| 1633 |
structure factor phase estimate 2 (in
cycles) |
| .... |
. . . . . . . . . . . . . . . |
| 1694 |
weight of structure factor phase estimate
32 |
| 1700 |
calculated structure factor phase (in
cycles) from 1801 to 1802 |
| 1701 |
relative |F| corrected for dispersion and
extinction (i.e. dispersionand extinction effects
removed) |
| 1702 |
scaled corrected relative |F| 1701 |
| 1703 |
scaled relative sigma |F| 1305 |
| 1705 |
least squares refinement status (1=incl.;
2=excl.) |
| 1800 |
calculated |F| no dispersion or extinction
terms applied |
| 1801 |
calculated A i.e. 1800 x cosine of
1700; |
| 1802 |
calculated B i.e. 1800 x sine of
1700; |
| 1803 |
calculated real dispersion component
A(d) |
| 1804 |
calculated imag dispersion component
B(d) |
| 1805 |
1801 with dispersion terms included (no
extinction terms) |
| 1806 |
1802 with dispersion terms included (no
extinction terms) |
| 1807 |
translation function coefficient |
| 1810-1817 |
partial structure factor values in order of
1800-1807 |
| 1820 |
calculated |F| with dispersion and
extinction applied and scaled |
| 1900 |
square root of least squares weight last
used |
| 1901 |
square root of least squares weight1 |
| 1902 |
square root of least squares weight2 |
| 1903 |
square root of least squares weight3 |
| 1910 |
Sim weight for partial structure |
| |
|
