File: lonepair.str

package info (click to toggle)
drawxtl 5.5-5
  • links: PTS, VCS
  • area: main
  • in suites: bullseye
  • size: 8,532 kB
  • sloc: cpp: 44,102; makefile: 157
file content (58 lines) | stat: -rw-r--r-- 1,370 bytes parent folder | download | duplicates (4)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
title cs3sbo3
molcomp   2.40
edges   0.10 Gray
rem view 10 -15 0
rem pack -0.1 1.1 -0.1 1.1 -0.1 1.1
box  0.000 Black
magnification   0.50
inline shelx
TITL cssbo aus fb48
CELL   0.7107 9.1368 9.1410 9.1328 90.0021 89.9954 90.0042
ZERR   2   0.0009 0.0015 0.0015 0.0136 0.0110  0.0106
LATT -1
SYMM     Z,   X,   Y
SYMM     Y,   Z,   X
SYMM  .5+X,.5-Y,  -Z
SYMM  .5+Z,.5-X,  -Y
SYMM  .5+Y,.5-Z,  -X
SYMM    -X,.5+Y,.5-Z
SYMM    -Z,.5+X,.5-Y
SYMM    -Y,.5+Z,.5-X
SYMM  .5-X,  -Y,.5+Z
SYMM  .5-Z,  -X,.5+Y
SYMM  .5-Y,  -Z,.5+X
SFAC CS
SFAC SB
SFAC O
UNIT 12 4 12
OMIT 4
L.S. 10
BOND
FMAP 2
PLAN 20
WGHT      0.0094      0.4477
EXTI    0.000773
FVAR       0.16801
CS1   1   0.51854  0.51854  0.51854
CS2   1  0.27736  0.27736   0.27736
CS3   1  0.77318 0.77318 0.77318
SB    2  0.00363   0.00363   0.00363
O     3  0.79574 0.00539 0.04106
HKLF 4 1
REM  cssbo aus fb48
REM R1 =  0.0177 for    919 Fo > 4sig(Fo)  and  0.0379 for all   1124 data
REM     23 parameters refined using      0 restraints
axislines   0.00 White
background White
finish   0.00   0.00   0.00   0.00
view   12.7  -17.9   27.9
phong   1.00  30.00
origin   0.00   0.00   0.00
bond SB   O     0.100  1.600  2.400 Gray30
sphere SB    0.300 Gray10 filter 0.5
sphere O 1    0.350 NavyBlue
sphere CS    0.250 Red
lonepair SB 1  2.000  0.075  0.300 NeonBlue
pack  -0.10   0.15  -0.10   0.15  -0.10   0.15
end