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data_1517365
_audit_creation_date 2024-01-26
_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 7.0012
_cell_length_b 7.0012
_cell_length_c 7.4979
_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
C1 C 0.90026 0.49844 0.65431 0.03390 Uiso 1.00
H2 H 0.81423 0.49723 0.77818 0.04060 Uiso 1.00
C3 C 0.50124 0.90015 0.65433 0.03390 Uiso 1.00
H4 H 0.50222 0.81403 0.77815 0.04060 Uiso 1.00
C5 C 0.90056 0.50154 0.34578 0.03390 Uiso 1.00
H6 H 0.81477 0.50278 0.22176 0.04060 Uiso 1.00
C7 C 0.49876 0.90067 0.34580 0.03390 Uiso 1.00
H8 H 0.49779 0.81497 0.22172 0.04060 Uiso 1.00
C9 C 0.09955 0.50035 0.34574 0.03390 Uiso 1.00
H10 H 0.18543 0.50060 0.22177 0.04060 Uiso 1.00
C11 C 0.49897 0.09954 0.34575 0.03390 Uiso 1.00
H12 H 0.49795 0.18541 0.22177 0.04060 Uiso 1.00
C13 C 0.09963 0.49965 0.65428 0.03390 Uiso 1.00
H14 H 0.18557 0.49940 0.77821 0.04060 Uiso 1.00
C15 C 0.50118 0.09964 0.65428 0.03390 Uiso 1.00
H16 H 0.50190 0.18559 0.77820 0.04060 Uiso 1.00
Ni17 Ni 0.50000 0.50000 0.50000 0.01300 Uiso 1.00
Ti18 Ti 0.50000 0.50000 0.00000 0.03680 Uiso 1.00
F19 F 0.50000 0.50000 0.76510 0.02310 Uiso 1.00
F20 F 0.50000 0.50000 0.23490 0.02310 Uiso 1.00
F21 F 0.66555 0.66555 0.00000 0.05180 Uiso 1.00
F22 F 0.33445 0.33445 0.00000 0.05180 Uiso 1.00
F23 F 0.33445 0.66555 0.00000 0.05180 Uiso 1.00
F24 F 0.66555 0.33445 0.00000 0.05180 Uiso 1.00
N25 N 0.80390 0.50001 0.49996 0.01620 Uiso 1.00
N26 N 0.19610 0.50000 0.50000 0.01620 Uiso 1.00
N27 N 0.50000 0.80390 0.50000 0.01620 Uiso 1.00
N28 N 0.50000 0.19610 0.50000 0.01620 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
C1 N25 1.340 . S
C1 H2 1.107 . S
C1 C13 1.396 1_655 S
C3 N27 1.339 . S
C3 H4 1.107 . S
C3 C15 1.397 1_565 S
C5 N25 1.340 . S
C5 H6 1.107 . S
C5 C9 1.393 1_655 S
C7 N27 1.340 . S
C7 H8 1.107 . S
C7 C11 1.392 1_565 S
C9 N26 1.340 . S
C9 H10 1.107 . S
C9 C5 1.393 1_455 S
C11 N28 1.340 . S
C11 H12 1.107 . S
C11 C7 1.392 1_545 S
C13 N26 1.340 . S
C13 H14 1.107 . S
C13 C1 1.396 1_455 S
C15 N28 1.339 . S
C15 H16 1.107 . S
C15 C3 1.397 1_545 S
Ni17 F19 1.988 . S
Ni17 F20 1.988 . S
Ni17 N25 2.128 . S
Ni17 N26 2.128 . S
Ni17 N27 2.128 . S
Ni17 N28 2.128 . S
Ti18 F19 1.761 1_554 S
Ti18 F20 1.761 . S
Ti18 F21 1.639 . S
Ti18 F22 1.639 . S
Ti18 F23 1.639 . S
Ti18 F24 1.639 . S
F19 Si18 1.761 1_556 S
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