data_pip-CPO-27-Ni _audit_creation_date 2014-02-16 _audit_creation_method 'Materials Studio' _symmetry_space_group_name_H-M 'R-3' _symmetry_Int_Tables_number 148 _symmetry_cell_setting trigonal loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,z -x,-y,-z y,-x+y,-z x-y,x,-z x+2/3,y+1/3,z+1/3 -y+2/3,x-y+1/3,z+1/3 -x+y+2/3,-x+1/3,z+1/3 -x+2/3,-y+1/3,-z+1/3 y+2/3,-x+y+1/3,-z+1/3 x-y+2/3,x+1/3,-z+1/3 x+1/3,y+2/3,z+2/3 -y+1/3,x-y+2/3,z+2/3 -x+y+1/3,-x+2/3,z+2/3 -x+1/3,-y+2/3,-z+2/3 y+1/3,-x+y+2/3,-z+2/3 x-y+1/3,x+2/3,-z+2/3 _cell_length_a 25.7836 _cell_length_b 25.7836 _cell_length_c 6.7474 _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 120.0000 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 0.41520 0.40470 0.25510 0.00300 Uiso 1.00 C2 C 0.45930 0.45170 0.12020 0.00300 Uiso 1.00 C3 C 0.55570 0.54780 0.08410 0.00300 Uiso 1.00 C4 C 0.51450 0.49550 0.19700 0.00300 Uiso 1.00 H5 H 0.52573 0.49429 0.33325 0.00300 Uiso 1.00 Ni6 Ni 0.61906 0.64921 0.35310 0.01020 Uiso 1.00 O7 O 0.43570 0.40410 0.43550 0.00200 Uiso 1.00 O8 O 0.36630 0.36290 0.21720 0.00200 Uiso 1.00 O9 O 0.61030 0.58250 0.16230 0.00200 Uiso 1.00 C10 C 0.17225 -0.01599 -0.40958 0.00000 Uiso 1.00 C11 C 0.23852 0.00550 -0.45431 0.00000 Uiso 1.00 N12 N 0.16775 0.01279 -0.22039 0.00000 Uiso 1.00 N13 N 0.26513 -0.01200 -0.28561 0.00000 Uiso 1.00 C14 C 0.19435 -0.00471 -0.05167 0.00000 Uiso 1.00 C15 C 0.26062 0.01676 -0.09639 0.00000 Uiso 1.00 H16 H 0.14673 -0.06676 -0.39180 0.00000 Uiso 1.00 H17 H 0.15213 -0.00283 -0.53702 0.00000 Uiso 1.00 H18 H 0.26405 0.05628 -0.47177 0.00000 Uiso 1.00 H19 H 0.24193 -0.01618 -0.59726 0.00000 Uiso 1.00 H20 H 0.19270 0.06222 -0.23760 0.00000 Uiso 1.00 H21 H 0.24018 -0.06144 -0.26842 0.00000 Uiso 1.00 H22 H 0.16881 -0.05549 -0.03424 0.00000 Uiso 1.00 H23 H 0.19094 0.01696 0.09127 0.00000 Uiso 1.00 H24 H 0.28074 0.00360 0.03104 0.00000 Uiso 1.00 H25 H 0.28615 0.06753 -0.11412 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 C1 O8 1.207 . A C1 O7 1.330 . A C1 C2 1.487 . S C2 C4 1.401 . D C2 C3 1.434 4_665 A C3 O9 1.342 . D C3 C4 1.447 . S C3 C2 1.434 4_665 A C4 H5 0.969 . S Ni6 O9 2.068 . S Ni6 O8 1.947 17 S Ni6 O9 1.959 9_565 D Ni6 O7 1.994 4_666 D Ni6 O8 2.066 12 S O7 Ni6 1.994 4_666 D O8 Ni6 1.947 18_545 S O8 Ni6 2.066 11_455 S O9 Ni6 1.959 14_654 D C10 C11 1.540 . S C10 N12 1.510 . S C10 H16 1.140 . S C10 H17 1.140 . S C11 N13 1.510 . S C11 H18 1.140 . S C11 H19 1.140 . S N12 C14 1.510 . S N12 H20 1.110 . S N13 C15 1.510 . S N13 H21 1.110 . S C14 C15 1.540 . S C14 H22 1.140 . S C14 H23 1.140 . S C15 H24 1.140 . S C15 H25 1.140 . S