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data_SIFSIX-3-Cu
_audit_creation_date 2025-01-20
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'P1'
_symmetry_Int_Tables_number 1
_symmetry_cell_setting triclinic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
_cell_length_a 6.9186
_cell_length_b 6.9186
_cell_length_c 7.9061
_cell_angle_alpha 90.0000
_cell_angle_beta 90.0000
_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
N1 N 0.50000 0.21700 0.50000 0.09900 Uiso 1.00
N2 N 0.50000 0.78300 0.50000 0.09900 Uiso 1.00
N3 N 0.78300 0.50000 0.50000 0.09900 Uiso 1.00
N4 N 0.21700 0.50000 0.50000 0.09900 Uiso 1.00
C5 C 0.50000 0.08930 0.38430 0.12100 Uiso 1.00
H6 H 0.50000 0.14010 0.27980 0.16650 Uiso 1.00
C7 C 0.50000 0.91070 0.38430 0.12100 Uiso 1.00
H8 H 0.50000 0.85990 0.27980 0.16650 Uiso 1.00
C9 C 0.91070 0.50000 0.38430 0.12100 Uiso 1.00
H10 H 0.85990 0.50000 0.27980 0.16650 Uiso 1.00
C11 C 0.08930 0.50000 0.38430 0.12100 Uiso 1.00
H12 H 0.14010 0.50000 0.27980 0.16650 Uiso 1.00
C13 C 0.50000 0.08930 0.61570 0.12100 Uiso 1.00
H14 H 0.50000 0.14010 0.72020 0.16650 Uiso 1.00
C15 C 0.50000 0.91070 0.61570 0.12100 Uiso 1.00
H16 H 0.50000 0.85990 0.72020 0.16650 Uiso 1.00
C17 C 0.08930 0.50000 0.61570 0.12100 Uiso 1.00
H18 H 0.14010 0.50000 0.72020 0.16650 Uiso 1.00
C19 C 0.91070 0.50000 0.61570 0.12100 Uiso 1.00
H20 H 0.85990 0.50000 0.72020 0.16650 Uiso 1.00
Cu21 Cu 0.50000 0.50000 0.50000 0.09800 Uiso 1.00
F22 F 0.50000 0.50000 0.23200 0.11900 Uiso 1.00
F23 F 0.50000 0.50000 0.76800 0.11900 Uiso 1.00
F24 F 0.33130 0.33130 0.00000 0.20400 Uiso 1.00
F25 F 0.66870 0.66870 0.00000 0.20400 Uiso 1.00
F26 F 0.66870 0.33130 0.00000 0.20400 Uiso 1.00
F27 F 0.33130 0.66870 0.00000 0.20400 Uiso 1.00
Si28 Si 0.50000 0.50000 0.00000 0.15800 Uiso 1.00
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
N1 Cu21 1.958 . S
N1 C5 1.272 . S
N1 C13 1.272 . S
N2 Cu21 1.958 . S
N2 C7 1.272 . S
N2 C15 1.272 . S
N3 Cu21 1.958 . S
N3 C9 1.272 . S
N3 C19 1.272 . S
N4 Cu21 1.958 . S
N4 C11 1.272 . S
N4 C17 1.272 . S
C5 H6 0.898 . S
C5 C7 1.236 1_545 S
C7 H8 0.898 . S
C7 C5 1.236 1_565 S
C9 H10 0.898 . S
C9 C11 1.236 1_655 S
C11 H12 0.898 . S
C11 C9 1.236 1_455 S
C13 H14 0.898 . S
C13 C15 1.236 1_545 S
C15 H16 0.898 . S
C15 C13 1.236 1_565 S
C17 H18 0.898 . S
C17 C19 1.236 1_455 S
C19 H20 0.898 . S
C19 C17 1.236 1_655 S
Cu21 F22 2.119 . S
Cu21 F23 2.119 . S
F22 Si28 1.834 . S
F23 Si28 1.834 1_556 S
F24 Si28 1.651 . S
F25 Si28 1.651 . S
F26 Si28 1.651 . S
F27 Si28 1.651 . S
Si28 F23 1.834 1_554 S
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