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data_CALF20
_audit_creation_date 2025-01-03
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'P21/C'
_symmetry_Int_Tables_number 14
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y+1/2,z+1/2
_cell_length_a 8.9138
_cell_length_b 9.6935
_cell_length_c 9.4836
_cell_angle_alpha 90.0000
_cell_angle_beta 115.8950
_cell_angle_gamma 90.0000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Zn1 Zn 0.17588 0.05771 0.43679 0.01878 Uani 1.00
N1 N 0.03080 -0.11080 0.36830 0.02235 Uani 1.00
N2 N -0.09220 -0.14750 0.41000 0.02454 Uani 1.00
N3 N -0.09920 -0.29140 0.22590 0.02563 Uani 1.00
O1 O 0.40980 0.07610 0.61020 0.03235 Uani 1.00
O2 O 0.67530 0.03070 0.67320 0.02972 Uani 1.00
C1 C 0.02150 -0.19830 0.25880 0.02987 Uani 1.00
H1A H 0.09320 -0.19550 0.20860 0.03600 Uiso 1.00
C2 C -0.16550 -0.25540 0.32320 0.02964 Uani 1.00
H2A H -0.25590 -0.30290 0.32890 0.03600 Uiso 1.00
C3 C 0.52480 0.03080 0.58150 0.02323 Uani 1.00
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Zn1 0.01910 0.01960 0.02120 -0.00037 0.01210 0.00021
N1 0.02510 0.02230 0.02770 -0.00420 0.01900 -0.00430
N2 0.02610 0.02640 0.02940 -0.00570 0.01980 -0.00540
N3 0.02870 0.02630 0.02900 -0.00580 0.01920 -0.00810
O1 0.01990 0.04770 0.03200 0.00370 0.01370 -0.00870
O2 0.02170 0.03940 0.02870 0.00180 0.01160 -0.00580
C1 0.03180 0.03110 0.03860 -0.01080 0.02640 -0.01070
C2 0.03200 0.03190 0.03800 -0.01230 0.02730 -0.01110
C3 0.01980 0.02350 0.02720 0.00070 0.01100 0.00160
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_ccdc_geom_bond_type
Zn1 N1 2.007 . S
Zn1 O1 2.022 . S
Zn1 N3 2.016 2 S
Zn1 N2 2.091 3_556 S
Zn1 O2 2.189 3_656 S
N1 C1 1.315 . S
N1 N2 1.365 . S
N2 C2 1.315 . S
N2 Zn1 2.091 3_556 S
N3 C1 1.333 . S
N3 C2 1.341 . S
N3 Zn1 2.016 2_545 S
O1 C3 1.250 . S
O2 C3 1.240 . S
O2 Zn1 2.189 3_656 S
C1 H1A 0.950 . S
C2 H2A 0.950 . S
C3 C3 1.531 3_656 S
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