data_ZIF90(SOD)
_audit_creation_method 'SHELXL-97'
_audit_creation_date	2020-02-20
_audit_update_record	2020-02-20
loop_
_publ_author_name
'William, Morris'
'Christian, Doonan'
'Hiroyasu, Furukawa'
'Rahul, Banerjee'
'Omar, M. Yaghi'

_chemical_formula_sum	'C48 H36 N24 O12 Zn6'
_chemical_name_common
;
ZIF-90
;
_chemical_formula_weight	1533.350
_refine_ls_R_factor_all	0.146
_cell_length_a	17.2715(4)
_cell_length_b	17.2715(4)
_cell_length_c	17.2715(4)
_cell_angle_alpha	90.000
_cell_angle_beta	90.000
_cell_angle_gamma	90.000
_cell_volume	5152.2(2)
_cell_formula_units_Z	2
_symmetry_int_tables_number	217
_symmetry_space_group_name_H-M	'I -4 3 m'
_symmetry_space_group_name_Hall	'I_-4_2_3'

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 y,-x,-z
3 -x,-y,z
4 -y,x,-z
5 -x,z,-y
6 x,-y,-z
7 -x,-z,y
8 -z,-y,x
9 -x,y,-z
10 z,-y,-x
11 z,x,y
12 y,z,x
13 -y,-z,x
14 z,-x,-y
15 -y,z,-x
16 -z,-x,y
17 -z,x,-y
18 y,-z,-x
19 -y,-x,z
20 y,x,z
21 x,-z,-y
22 x,z,y
23 -z,y,-x
24 z,y,x
25 1/2+x,1/2+y,1/2+z
26 1/2+y,1/2-x,1/2-z
27 1/2-x,1/2-y,1/2+z
28 1/2-y,1/2+x,1/2-z
29 1/2-x,1/2+z,1/2-y
30 1/2+x,1/2-y,1/2-z
31 1/2-x,1/2-z,1/2+y
32 1/2-z,1/2-y,1/2+x
33 1/2-x,1/2+y,1/2-z
34 1/2+z,1/2-y,1/2-x
35 1/2+z,1/2+x,1/2+y
36 1/2+y,1/2+z,1/2+x
37 1/2-y,1/2-z,1/2+x
38 1/2+z,1/2-x,1/2-y
39 1/2-y,1/2+z,1/2-x
40 1/2-z,1/2-x,1/2+y
41 1/2-z,1/2+x,1/2-y
42 1/2+y,1/2-z,1/2-x
43 1/2-y,1/2-x,1/2+z
44 1/2+y,1/2+x,1/2+z
45 1/2+x,1/2-z,1/2-y
46 1/2+x,1/2+z,1/2+y
47 1/2-z,1/2+y,1/2-x
48 1/2+z,1/2+y,1/2+x

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
Zn	?	1.200
N	?	1.200
C	?	1.200
H	?	1.200
O	?	1.200


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
Zn1 Zn  1.0000  0.5000  0.2500  1.000 12 d ? d Uani  0.139(5)
N1 N  0.9143(12)  0.4677(10)  0.1845(11)  1.000 48 h ? d Uiso  0.124(7)
C1 C  0.8747(6)  0.4867(10)  0.1253(6)  1.000 24 g ? d Uani  0.041(6)
C3 C  0.8974(12)  0.5674(10)  0.1026(12)  1.000 24 g ? d Uiso  0.117(9)
H3 H  0.9300  0.5900  0.1050  0.500 48 h ? d Uiso  0.14100
O1 O  0.8856(13)  0.6129(9)  0.0514(11)  0.500 48 h ? d Uiso  0.088(7)
C2 C  0.8603(17)  0.4063(17)  0.1898(16)  1.000 48 h ? d Uiso  0.174(11)
H2 H  0.8627  0.3680  0.2292  1.000 48 h ? calc Uiso  0.20800
Dummy ?  0.5028  0.5000  0.5000 ? 12 e ? d ? ?
Dummy1 ?  0.5069  0.4918  0.4993 ? 48 h ? d ? ?



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N1 . .  1.94(2) no
Zn1 N1 . 3_765  1.94(2) no
Zn1 N1 . 26_565  1.94(2) no
Zn1 N1 . 28_645  1.94(2) no
N1 C1 . .  1.27(2) no
N1 C2 . .  1.42(3) no
C1 N1 . 23_656  1.27(2) no
C1 C3 . .  1.501(3) no
C1 C2 . 23_656  1.80(4) no
C1 C2 . .  1.80(3) no
C3 O1 . 23_656  1.201(3) no
C3 O1 . .  1.201(3) no
C3 H3 . .  0.6866 no
O1 O1 . 23_656  1.54(4) no
O1 H3 . .  1.2653 no
C2 C2 . 23_656  1.22(5) no
C2 H2 . .  0.9500 no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Zn1 N1 . . 3_765 108.8(10) no
N1 Zn1 N1 . . 26_565 109.8(5) no
N1 Zn1 N1 3_765 . 26_565 109.8(5) no
N1 Zn1 N1 . . 28_645 109.8(5) no
N1 Zn1 N1 3_765 . 28_645 109.8(5) no
N1 Zn1 N1 26_565 . 28_645 108.8(10) no
C1 N1 C2 . . . 84.(2) no
C1 N1 Zn1 . . . 143.3(14) no
C2 N1 Zn1 . . . 133.(2) no
N1 C1 N1 23_656 . . 143.(2) no
N1 C1 C3 23_656 . . 108.0(11) no
N1 C1 C3 . . . 108.0(11) no
N1 C1 C2 23_656 . 23_656 51.5(12) no
N1 C1 C2 . . 23_656 91.3(16) no
C3 C1 C2 . . 23_656 156.3(12) no
N1 C1 C2 23_656 . . 91.3(16) no
N1 C1 C2 . . . 51.5(12) no
C3 C1 C2 . . . 156.4(12) no
C2 C1 C2 23_656 . . 39.8(17) no
O1 C3 O1 23_656 . . 80.(2) no
O1 C3 C1 23_656 . . 139.2(11) no
O1 C3 C1 . . . 139.2(11) no
O1 C3 H3 23_656 . .  9.40 no
O1 C3 H3 . . . 79.10 no
C1 C3 H3 . . . 136.60 no
C3 O1 O1 . . 23_656 50.2(12) no
C3 O1 H3 . . . 32.20 no
O1 O1 H3 23_656 . . 19.00 no
C2 C2 N1 23_656 . . 114.9(16) no
C2 C2 C1 23_656 . . 70.1(9) no
N1 C2 C1 . . . 44.8(16) no
C2 C2 H2 23_656 . . 122.60 no
N1 C2 H2 . . . 122.60 no
C1 C2 H2 . . . 167.30 no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 Zn1 N1 C1 3_765 . . . -46.(2) no
N1 Zn1 N1 C1 26_565 . . . 74.(2) no
N1 Zn1 N1 C1 28_645 . . . -166.(3) no
N1 Zn1 N1 C2 3_765 . . . 140.(3) no
N1 Zn1 N1 C2 26_565 . . . -99.(3) no
N1 Zn1 N1 C2 28_645 . . . 20.(2) no
C2 N1 C1 N1 . . . 23_656  2.(4) no
Zn1 N1 C1 N1 . . . 23_656 -173.6(14) no
C2 N1 C1 C3 . . . . 166.5(19) no
Zn1 N1 C1 C3 . . . . -9.(3) no
C2 N1 C1 C2 . . . 23_656  0.3(9) no
Zn1 N1 C1 C2 . . . 23_656 -175.(2) no
Zn1 N1 C1 C2 . . . . -175.(3) no
N1 C1 C3 O1 23_656 . . 23_656 -173.(4) no
N1 C1 C3 O1 . . . 23_656 16.(5) no
C2 C1 C3 O1 23_656 . . 23_656 160.(4) no
C2 C1 C3 O1 . . . 23_656 43.(7) no
N1 C1 C3 O1 23_656 . . . -16.(5) no
N1 C1 C3 O1 . . . . 173.(4) no
C2 C1 C3 O1 23_656 . . . -43.(7) no
C2 C1 C3 O1 . . . . -160.(4) no
C1 C3 O1 O1 . . . 23_656 -165.(5) no
C1 N1 C2 C2 . . . 23_656 -0.5(15) no
Zn1 N1 C2 C2 . . . 23_656 175.5(13) no
Zn1 N1 C2 C1 . . . . 176.(3) no
N1 C1 C2 C2 23_656 . . 23_656  0.4(11) no
N1 C1 C2 C2 . . . 23_656 179.5(14) no
C3 C1 C2 C2 . . . 23_656 146.(4) no
N1 C1 C2 N1 23_656 . . . -179.(3) no
C3 C1 C2 N1 . . . . -34.(4) no
C2 C1 C2 N1 23_656 . . . -179.5(14) no
