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【答案】应助回帖
感谢参与，应助指数 +1
copy the following text into notepad and save it as ZIF-90.cif
You can view the structure and generate diffraction pattern via VESTA
~~~~~~~~~ZIF-90.cif~~~~~~~~~~~~~
data_ZIF-90
_audit_creation_method RASPA-1.0
_audit_creation_date 2011-8-29
_audit_author_name 'David Dubbeldam'
_citation_author_name 'W. Morris, C.J. Doonan, H. Furukawa, R. Banerjee, and O.M. Yaghi'
_citation_title 'Crystals as molecules: Postsynthesis covalent functionalization of zeolitic imidazolate frameworks'
_citation_journal_abbrev 'J. Am. Chem. Soc.'
_citation_journal_volume 130
_citation_journal_number 38
_citation_page_first 12626
_citation_page_last 12627
_citation_year 2008
_cell_length_a 17.2715
_cell_length_b 17.2715
_cell_length_c 17.2715
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 5152.17
_symmetry_cell_setting triclinic
_symmetry_space_group_name_Hall 'P 1'
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
_symmetry_equiv_pos_as_xyz 'x,y,z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_charge
N1 N 0.9143 0.4677 0.1845 0
H2 H 0.93 0.59 0.105 0
O1 O 0.8856 0.6129 0.0514 0
C2 C 0.8603 0.4063 0.1898 0
H1 H 0.8627 0.368 0.2292 0
N1 N 0.4143 0.9677 0.6845 0
C2 C 0.3603 0.9063 0.6898 0
H1 H 0.3627 0.868 0.7292 0
N1 N 0.0857 0.5323 0.1845 0
H2 H 0.07 0.41 0.105 0
O1 O 0.1144 0.3871 0.0514 0
C2 C 0.1397 0.5937 0.1898 0
H1 H 0.1373 0.632 0.2292 0
N1 N 0.5857 0.0323 0.6845 0
C2 C 0.6397 0.0937 0.6898 0
H1 H 0.6373 0.132 0.7292 0
N1 N 0.0857 0.4677 0.8155 0
C2 C 0.1397 0.4063 0.8102 0
H1 H 0.1373 0.368 0.7708 0
N1 N 0.5857 0.9677 0.3155 0
C2 C 0.6397 0.9063 0.3102 0
H1 H 0.6373 0.868 0.2708 0
N1 N 0.9143 0.5323 0.8155 0
C2 C 0.8603 0.5937 0.8102 0
H1 H 0.8627 0.632 0.7708 0
N1 N 0.4143 0.0323 0.3155 0
H2 H 0.43 0.91 0.395 0
O1 O 0.3856 0.8871 0.4486 0
C2 C 0.3603 0.0937 0.3102 0
H1 H 0.3627 0.132 0.2708 0
N1 N 0.1845 0.9143 0.4677 0
H2 H 0.105 0.93 0.59 0
O1 O 0.0514 0.8856 0.6129 0
C2 C 0.1898 0.8603 0.4063 0
H1 H 0.2292 0.8627 0.368 0
N1 N 0.6845 0.4143 0.9677 0
C2 C 0.6898 0.3603 0.9063 0
H1 H 0.7292 0.3627 0.868 0
N1 N 0.1845 0.0857 0.5323 0
H2 H 0.105 0.07 0.41 0
O1 O 0.0514 0.1144 0.3871 0
C2 C 0.1898 0.1397 0.5937 0
H1 H 0.2292 0.1373 0.632 0
N1 N 0.6845 0.5857 0.0323 0
H2 H 0.605 0.57 0.91 0
O1 O 0.5514 0.6144 0.8871 0
C2 C 0.6898 0.6397 0.0937 0
H1 H 0.7292 0.6373 0.132 0
N1 N 0.8155 0.0857 0.4677 0
C2 C 0.8102 0.1397 0.4063 0
H1 H 0.7708 0.1373 0.368 0
N1 N 0.3155 0.5857 0.9677 0
C2 C 0.3102 0.6397 0.9063 0
H1 H 0.2708 0.6373 0.868 0
N1 N 0.8155 0.9143 0.5323 0
H2 H 0.895 0.93 0.41 0
O1 O 0.9486 0.8856 0.3871 0
C2 C 0.8102 0.8603 0.5937 0
H1 H 0.7708 0.8627 0.632 0
N1 N 0.3155 0.4143 0.0323 0
H2 H 0.395 0.43 0.91 0
O1 O 0.4486 0.3856 0.8871 0
C2 C 0.3102 0.3603 0.0937 0
H1 H 0.2708 0.3627 0.132 0
N1 N 0.4677 0.1845 0.9143 0
H2 H 0.59362 0.07348 0.89099 0
C2 C 0.4063 0.1898 0.8603 0
H1 H 0.368 0.2292 0.8627 0
N1 N 0.9677 0.6845 0.4143 0
H2 H 0.09 0.605 0.43 0
O1 O 0.1129 0.5514 0.3856 0
C2 C 0.9063 0.6898 0.3603 0
H1 H 0.868 0.7292 0.3627 0
N1 N 0.5323 0.1845 0.0857 0
C2 C 0.5937 0.1898 0.1397 0
H1 H 0.632 0.2292 0.1373 0
N1 N 0.0323 0.6845 0.5857 0
H2 H 0.91 0.605 0.57 0
O1 O 0.8871 0.5514 0.6144 0
C2 C 0.0937 0.6898 0.6397 0
H1 H 0.132 0.7292 0.6373 0
N1 N 0.4677 0.8155 0.0857 0
C2 C 0.4063 0.8102 0.1397 0
H1 H 0.368 0.7708 0.1373 0
N1 N 0.9677 0.3155 0.5857 0
H2 H 0.09 0.395 0.57 0
O1 O 0.1129 0.4486 0.6144 0
C2 C 0.9063 0.3102 0.6397 0
H1 H 0.868 0.2708 0.6373 0
N1 N 0.5323 0.8155 0.9143 0
H2 H 0.41 0.895 0.93 0
O1 O 0.3871 0.9486 0.8856 0
C2 C 0.5937 0.8102 0.8603 0
H1 H 0.632 0.7708 0.8627 0
N1 N 0.0323 0.3155 0.4143 0
C2 C 0.0937 0.3102 0.3603 0
H1 H 0.132 0.2708 0.3627 0
N1 N 0.4677 0.9143 0.1845 0
H2 H 0.59 0.93 0.105 0
O1 O 0.6129 0.8856 0.0514 0
C2 C 0.4063 0.8603 0.1898 0
H1 H 0.368 0.8627 0.2292 0
N1 N 0.9677 0.4143 0.6845 0
C2 C 0.9063 0.3603 0.6898 0
H1 H 0.868 0.3627 0.7292 0
N1 N 0.5323 0.0857 0.1845 0
H2 H 0.41 0.07 0.105 0
O1 O 0.3871 0.1144 0.0514 0
C2 C 0.5937 0.1397 0.1898 0
H1 H 0.632 0.1373 0.2292 0
N1 N 0.0323 0.5857 0.6845 0
C2 C 0.0937 0.6397 0.6898 0
H1 H 0.132 0.6373 0.7292 0
N1 N 0.4677 0.0857 0.8155 0
O1 O 0.6129 0.1144 0.9486 0
C2 C 0.4063 0.1397 0.8102 0
H1 H 0.368 0.1373 0.7708 0
N1 N 0.9677 0.5857 0.3155 0
C2 C 0.9063 0.6397 0.3102 0
H1 H 0.868 0.6373 0.2708 0
N1 N 0.5323 0.9143 0.8155 0
C2 C 0.5937 0.8603 0.8102 0
H1 H 0.632 0.8627 0.7708 0
N1 N 0.0323 0.4143 0.3155 0
H2 H 0.91 0.43 0.395 0
O1 O 0.8871 0.3856 0.4486 0
C2 C 0.0937 0.3603 0.3102 0
H1 H 0.132 0.3627 0.2708 0
N1 N 0.9143 0.1845 0.4677 0
H2 H 0.93 0.105 0.59 0
O1 O 0.8856 0.0514 0.6129 0
C2 C 0.8603 0.1898 0.4063 0
H1 H 0.8627 0.2292 0.368 0
N1 N 0.4143 0.6845 0.9677 0
H2 H 0.43 0.605 0.09 0
O1 O 0.3856 0.5514 0.1129 0
C2 C 0.3603 0.6898 0.9063 0
H1 H 0.3627 0.7292 0.868 0
N1 N 0.0857 0.1845 0.5323 0
C2 C 0.1397 0.1898 0.5937 0
H1 H 0.1373 0.2292 0.632 0
N1 N 0.5857 0.6845 0.0323 0
C2 C 0.6397 0.6898 0.0937 0
H1 H 0.6373 0.7292 0.132 0
N1 N 0.0857 0.8155 0.4677 0
C2 C 0.1397 0.8102 0.4063 0
H1 H 0.1373 0.7708 0.368 0
N1 N 0.5857 0.3155 0.9677 0
H2 H 0.57 0.395 0.09 0
O1 O 0.6144 0.4486 0.1129 0
C2 C 0.6397 0.3102 0.9063 0
H1 H 0.6373 0.2708 0.868 0
N1 N 0.9143 0.8155 0.5323 0
C2 C 0.8603 0.8102 0.5937 0
H1 H 0.8627 0.7708 0.632 0
N1 N 0.4143 0.3155 0.0323 0
C2 C 0.3603 0.3102 0.0937 0
H1 H 0.3627 0.2708 0.132 0
N1 N 0.1845 0.4677 0.9143 0
H2 H 0.105 0.59 0.93 0
O1 O 0.0514 0.6129 0.8856 0
C2 C 0.1898 0.4063 0.8603 0
H1 H 0.2292 0.368 0.8627 0
N1 N 0.6845 0.9677 0.4143 0
H2 H 0.605 0.09 0.43 0
O1 O 0.5514 0.1129 0.3856 0
C2 C 0.6898 0.9063 0.3603 0
H1 H 0.7292 0.868 0.3627 0
N1 N 0.1845 0.5323 0.0857 0
C2 C 0.1898 0.5937 0.1397 0
H1 H 0.2292 0.632 0.1373 0
N1 N 0.6845 0.0323 0.5857 0
H2 H 0.605 0.91 0.57 0
O1 O 0.5514 0.8871 0.6144 0
C2 C 0.6898 0.0937 0.6397 0
H1 H 0.7292 0.132 0.6373 0
N1 N 0.8155 0.4677 0.0857 0
C2 C 0.8102 0.4063 0.1397 0
H1 H 0.7708 0.368 0.1373 0
N1 N 0.3155 0.9677 0.5857 0
H2 H 0.395 0.09 0.57 0
O1 O 0.4486 0.1129 0.6144 0
C2 C 0.3102 0.9063 0.6397 0
H1 H 0.2708 0.868 0.6373 0
N1 N 0.8155 0.5323 0.9143 0
H2 H 0.895 0.41 0.93 0
O1 O 0.9486 0.3871 0.8856 0
C2 C 0.8102 0.5937 0.8603 0
H1 H 0.7708 0.632 0.8627 0
N1 N 0.3155 0.0323 0.4143 0
C2 C 0.3102 0.0937 0.3603 0
H1 H 0.2708 0.132 0.3627 0
Zn1 Zn 0 0.5 0.25 0
Zn1 Zn 0 0.5 0.75 0
Zn1 Zn 0.25 0 0.5 0
Zn1 Zn 0.75 0 0.5 0
Zn1 Zn 0.5 0.25 0 0
Zn1 Zn 0.5 0.75 0 0
Zn1 Zn 0.5 0 0.25 0
Zn1 Zn 0.5 0 0.75 0
Zn1 Zn 0 0.25 0.5 0
Zn1 Zn 0 0.75 0.5 0
Zn1 Zn 0.25 0.5 0 0
Zn1 Zn 0.75 0.5 0 0
C1 C 0.8747 0.4867 0.1253 0
C3 C 0.8974 0.5674 0.1026 0
C1 C 0.3747 0.9867 0.6253 0
C3 C 0.3974 0.0674 0.6026 0
C1 C 0.1253 0.5133 0.1253 0
C3 C 0.1026 0.4326 0.1026 0
C1 C 0.6253 0.0133 0.6253 0
C3 C 0.6026 0.9326 0.6026 0
C1 C 0.1253 0.4867 0.8747 0
C3 C 0.1026 0.5674 0.8974 0
C1 C 0.6253 0.9867 0.3747 0
C3 C 0.6026 0.0674 0.3974 0
C1 C 0.8747 0.5133 0.8747 0
C3 C 0.8974 0.4326 0.8974 0
C1 C 0.3747 0.0133 0.3747 0
C3 C 0.3974 0.9326 0.3974 0
C1 C 0.1253 0.8747 0.4867 0
C3 C 0.1026 0.8974 0.5674 0
C1 C 0.6253 0.3747 0.9867 0
C3 C 0.6026 0.3974 0.0674 0
C1 C 0.1253 0.1253 0.5133 0
C3 C 0.1026 0.1026 0.4326 0
C1 C 0.6253 0.6253 0.0133 0
C3 C 0.6026 0.6026 0.9326 0
C1 C 0.8747 0.1253 0.4867 0
C3 C 0.8974 0.1026 0.5674 0
C1 C 0.3747 0.6253 0.9867 0
C3 C 0.3974 0.6026 0.0674 0
C1 C 0.8747 0.8747 0.5133 0
C3 C 0.8974 0.8974 0.4326 0
C1 C 0.3747 0.3747 0.0133 0
C3 C 0.3974 0.3974 0.9326 0
C1 C 0.4867 0.1253 0.8747 0
C3 C 0.5674 0.1026 0.8974 0
C1 C 0.9867 0.6253 0.3747 0
C3 C 0.0674 0.6026 0.3974 0
C1 C 0.5133 0.1253 0.1253 0
C3 C 0.4326 0.1026 0.1026 0
C1 C 0.0133 0.6253 0.6253 0
C3 C 0.9326 0.6026 0.6026 0
C1 C 0.4867 0.8747 0.1253 0
C3 C 0.5674 0.8974 0.1026 0
C1 C 0.9867 0.3747 0.6253 0
C3 C 0.0674 0.3974 0.6026 0
C1 C 0.5133 0.8747 0.8747 0
C3 C 0.4326 0.8974 0.8974 0
C1 C 0.0133 0.3747 0.3747 0
C3 C 0.9326 0.3974 0.3974 0 |
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