|
IDN
|
Description
|
| 1 |
data set number |
| 11 |
refinement process description (40
chars) |
| 12 |
SFLS weighting scheme description (40
chars) |
| 13 |
SFLS extinction process description (40
chars) |
| 14 |
SFLS matrix description (40 chars) |
| 15 |
SFLS treatment of hydrogen atoms (40
chars) |
| 16 |
SFLS treatment of absolute structure (40
chars) |
| 17 |
SFLS extinction equation (40 chars) |
| 21 |
R-value based on F diff for all data |
| 22 |
R-value based on F diff for rcode1 data
only |
| 25 |
wR-value based on weighted Y diff for all
data |
| 26 |
wR-value based on weighted Y diff for rcode1
data |
| 27 |
SFLS goodness of fit parameter for all
data |
| 28 |
SFLS goodness of fit parameter for rcode1
data |
| 29 |
max SFLS shift/error |
| 30 |
mean SFLS shift/error |
| 31 |
Roger's abs. configuration measure
NU |
| 32 |
Flack's abs. configuration measure x |
| 33 |
refined extinction parameter
g or
ρ |
| 34 |
sigma
g or
ρ |
| 35 |
sigma for Roger's abs. configuration measure
NU |
| 36 |
sigma for Flack's abs. configuration measure
x |
| 41 |
structure factor coefficient refined (F=1;
 =2;
I=3) |
| 42 |
number of SFLS parameters refined |
| 43 |
number of SFLS reflections contributed to
the matrix |
| 44 |
number of SFLS restraints applied |
| 45 |
number of SFLS constraints applied |
