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beta-opted.cif
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beta-opted.cif
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data_beta-opted
_audit_creation_date 2023-10-20
_audit_creation_method 'Materials Studio'
_symmetry_space_group_name_H-M 'PMMM'
_symmetry_Int_Tables_number 47
_symmetry_cell_setting orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,z
-x,y,-z
x,-y,-z
-x,-y,-z
x,y,-z
x,-y,z
-x,y,z
_cell_length_a 7.6388
_cell_length_b 2.9489
_cell_length_c 10.0024
_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
B1 B 0.23910 0.00000 0.00000 0.00000 Uiso 1.00
B2 B 0.50000 0.00000 0.00000 0.00000 Uiso 1.00
B3 B 0.87254 0.50000 0.00000 0.00000 Uiso 1.00
B4 B 0.36594 0.50000 0.00000 0.00000 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
B1 B2 1.993 . S
B1 B3 1.703 2_665 S
B1 B3 1.703 2_655 S
B1 B4 1.764 . S
B1 B4 1.764 1_545 S
B2 B1 1.993 2_655 S
B2 B4 1.795 . S
B2 B4 1.795 2_655 S
B2 B4 1.795 2_665 S
B2 B4 1.795 1_545 S
B3 B1 1.703 2_655 S
B3 B1 1.703 2_665 S
B3 B4 1.822 2_665 S
B3 B3 1.947 2_765 S
B4 B2 1.795 1_565 S
B4 B1 1.764 1_565 S
B4 B3 1.822 2_665 S
B4 B4 2.048 2_665 S