data_0-TOPOS_KILFUI01_lcs;4/6/c3;sqc5579 _database_code_CSD KILFUI01 _audit_creation_date 12/23/2020 _audit_creation_method ToposPro _chemical_formula_structural lcs;4/6/c3;sqc5579 _chemical_name_systematic ; catena-(tetrakis(\m~2~-Cyano-C,N)-tetracyano-bis(2,12-dimethyl-3,7,11 ,17-tetra-azabicyclo[11.3.1]heptadeca-1(17),2,11,13,15-pentaene)-di-n ickel-tungsten). ; _chemical_formula_sum W0 _citation_journal_abbrev CHEM.COMMUN. _citation_year 2013 _citation_journal_volume 49 _citation_page_first 9582 _citation_special_details ; Experiment details: H3 disordered by symmetry over two sites with occ upancy 0.50.. File: search24.cif. CENTAT: Ni1 W1 SIMPLIG: Sc=C15H2 3N4 Ti=CN| ; loop_ _publ_author_name 'Dao-Peng ZHANG' 'Li-Fang ZHANG' 'Guo-Ling LI' 'Zhong-Hai NI' _cell_length_a 33.42 _cell_length_b 33.42 _cell_length_c 33.42 _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 37326.67 _cell_formula_units_Z 24 _symmetry_space_group_name_H-M 'I a -3 d' _symmetry_Int_Tables_number 230 _refine_ls_R_factor_all 0 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,1/2-y,z 3 x,-y,1/2-z 4 1/2-x,y,-z 5 z,x,y 6 y,z,x 7 -z,1/2-x,y 8 1/2-y,z,-x 9 z,-x,1/2-y 10 -y,1/2-z,x 11 1/2-z,x,-y 12 y,-z,1/2-x 13 1/4-y,1/4-x,1/4-z 14 3/4+y,1/4+x,1/4-z 15 1/4+y,1/4-x,3/4+z 16 1/4-y,3/4+x,1/4+z 17 1/4-x,1/4-z,1/4-y 18 1/4-z,1/4-y,1/4-x 19 3/4+x,1/4+z,1/4-y 20 1/4-z,3/4+y,1/4+x 21 1/4+x,1/4-z,3/4+y 22 3/4+z,1/4+y,1/4-x 23 1/4-x,3/4+z,1/4+y 24 1/4+z,1/4-y,3/4+x 25 -x,-y,-z 26 x,1/2+y,-z 27 -x,y,1/2+z 28 1/2+x,-y,z 29 -z,-x,-y 30 -y,-z,-x 31 z,1/2+x,-y 32 1/2+y,-z,x 33 -z,x,1/2+y 34 y,1/2+z,-x 35 1/2+z,-x,y 36 -y,z,1/2+x 37 1/4+y,1/4+x,1/4+z 38 3/4-y,1/4-x,1/4+z 39 1/4-y,1/4+x,3/4-z 40 1/4+y,3/4-x,1/4-z 41 1/4+x,1/4+z,1/4+y 42 1/4+z,1/4+y,1/4+x 43 3/4-x,1/4-z,1/4+y 44 1/4+z,3/4-y,1/4-x 45 1/4-x,1/4+z,3/4-y 46 3/4-z,1/4-y,1/4+x 47 1/4+x,3/4-z,1/4-y 48 1/4-z,1/4+y,3/4-x 49 1/2+x,1/2+y,1/2+z 50 1/2-x,-y,1/2+z 51 1/2+x,1/2-y,-z 52 -x,1/2+y,1/2-z 53 1/2+z,1/2+x,1/2+y 54 1/2+y,1/2+z,1/2+x 55 1/2-z,-x,1/2+y 56 -y,1/2+z,1/2-x 57 1/2+z,1/2-x,-y 58 1/2-y,-z,1/2+x 59 -z,1/2+x,1/2-y 60 1/2+y,1/2-z,-x 61 3/4-y,3/4-x,3/4-z 62 1/4+y,3/4+x,3/4-z 63 3/4+y,3/4-x,1/4+z 64 3/4-y,1/4+x,3/4+z 65 3/4-x,3/4-z,3/4-y 66 3/4-z,3/4-y,3/4-x 67 1/4+x,3/4+z,3/4-y 68 3/4-z,1/4+y,3/4+x 69 3/4+x,3/4-z,1/4+y 70 1/4+z,3/4+y,3/4-x 71 3/4-x,1/4+z,3/4+y 72 3/4+z,3/4-y,1/4+x 73 1/2-x,1/2-y,1/2-z 74 1/2+x,y,1/2-z 75 1/2-x,1/2+y,z 76 x,1/2-y,1/2+z 77 1/2-z,1/2-x,1/2-y 78 1/2-y,1/2-z,1/2-x 79 1/2+z,x,1/2-y 80 y,1/2-z,1/2+x 81 1/2-z,1/2+x,y 82 1/2+y,z,1/2-x 83 z,1/2-x,1/2+y 84 1/2-y,1/2+z,x 85 3/4+y,3/4+x,3/4+z 86 1/4-y,3/4-x,3/4+z 87 3/4-y,3/4+x,1/4-z 88 3/4+y,1/4-x,3/4-z 89 3/4+x,3/4+z,3/4+y 90 3/4+z,3/4+y,3/4+x 91 1/4-x,3/4-z,3/4+y 92 3/4+z,1/4-y,3/4-x 93 3/4-x,3/4+z,1/4-y 94 1/4-z,3/4-y,3/4+x 95 3/4+x,1/4-z,3/4-y 96 3/4-z,3/4+y,1/4-x loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy W1 W 24 0.12500 0.00000 0.75000 1.0000 loop_ _topol_link.node_label_1 _topol_link.node_label_2 _topol_link.distance _topol_link.site_symmetry_symop_1 _topol_link.site_symmetry_translation_1_x _topol_link.site_symmetry_translation_1_y _topol_link.site_symmetry_translation_1_z _topol_link.site_symmetry_symop_2 _topol_link.site_symmetry_translation_2_x _topol_link.site_symmetry_translation_2_y _topol_link.site_symmetry_translation_2_z _topol_link.type _topol_link.multiplicity W1 W1 10.2327 1 0 0 0 36 0 -1 0 v 48 #End of data_0-TOPOS_KILFUI01_lcs;4/6/c3;sqc5579