-
Notifications
You must be signed in to change notification settings - Fork 0
/
naphthalene.cif
72 lines (69 loc) · 2.69 KB
/
naphthalene.cif
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
59
60
61
62
63
64
65
66
67
68
69
70
71
72
#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# If this CIF has been generated directly or indirectly from an entry in the
# Cambridge Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting from
# the CCDC's data processing and validation procedures. Files generated from
# CSD entries are Copyright 2012 Cambridge Crystallographic Data Centre. They
# may be used in bona fide research applications only, and may not be copied or
# further disseminated in any form, whether machine-readable or not, except for
# the purposes of generating routine backup copies on your local computer
# system.
#
# Files arising from any other source may also contain material that is the
# copyright of third parties, including the originator, and you should check
# with the originator concerning the permitted uses of the information
# contained in this CIF.
#
# For further information on the CCDC and the free tools enCIFer and Mercury
# for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk
#
#######################################################################
data_NAPHTA36
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/a'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
_cell_length_a 8.256(2)
_cell_length_b 5.983(2)
_cell_length_c 8.677(3)
_cell_angle_alpha 90
_cell_angle_beta 122.729(7)
_cell_angle_gamma 90
_cell_volume 360.559
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.0860(3) 0.0174(4) 0.3268(3)
C2 C 0.1150(2) 0.1593(4) 0.2194(2)
C3 C 0.04860(19) 0.1030(3) 0.0362(2)
C4 C 0.0757(2) 0.2471(4) -0.0777(3)
C5 C -0.0106(2) -0.1877(4) 0.2544(3)
H1 H 0.1372(7) 0.0632(10) 0.4651(6)
H2 H 0.1891(6) 0.3174(9) 0.2726(6)
H3 H 0.1486(6) 0.4031(8) -0.0232(6)
H4 H -0.0339(7) -0.2986(9) 0.3387(7)
C1B C -0.0860(3) -0.0174(4) -0.3268(3)
C2B C -0.1150(2) -0.1593(4) -0.2194(2)
C3B C -0.04860(19) -0.1030(3) -0.0362(2)
C4B C -0.0757(2) -0.2471(4) 0.0777(3)
C5B C 0.0106(2) 0.1877(4) -0.2544(3)
H1B H -0.1372(7) -0.0632(10) -0.4651(6)
H2B H -0.1891(6) -0.3174(9) -0.2726(6)
H3B H -0.1486(6) -0.4031(8) 0.0232(6)
H4B H 0.0339(7) 0.2986(9) -0.3387(7)
#END