Spaces:
Running
Running
| 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 | |