Spaces:
Running
Running
| 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 | |