data_2011335 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1079 _journal_page_last 1081 _publ_section_title ; Tetraiodide von Tris(1,2-ethandiamin)komplexen der Metalle Zink und Nickel ; loop_ _publ_author_name 'Wieczorrek, Carsten' _chemical_name_common 'Tris-Ethylendiamin-nickeltetraiodid' _chemical_formula_moiety 'C6 H24 N6 Ni 2+ , I3 - , I - ' _chemical_formula_sum 'C6 H24 I4 N6 Ni' _chemical_formula_iupac '[Ni (C2 H8 N1 )3 ][I3 ] I' _chemical_formula_weight 746.62 _chemical_melting_point 547 _symmetry_cell_setting 'tetragonal' _symmetry_space_group_name_H-M 'I -4 2 d' _symmetry_space_group_name_Hall 'I -4 2bw' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'x, -y+1/2, -z+1/4' '-x, y+1/2, -z+1/4' 'y, x+1/2, z+1/4' '-y, -x+1/2, z+1/4' '-y, x, -z' 'y, -x, -z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'x+1/2, -y+1, -z+3/4' '-x+1/2, y+1, -z+3/4' 'y+1/2, x+1, z+3/4' '-y+1/2, -x+1, z+3/4' '-y+1/2, x+1/2, -z+1/2' 'y+1/2, -x+1/2, -z+1/2' _cell_length_a 14.6700(10) _cell_length_b 14.670 _cell_length_c 17.754(2) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 3820.8(6) _cell_formula_units_Z 8 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 2.596 _diffrn_ambient_temperature 293(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol I1 .5000 .5000 -.37720(5) .04811(19) Uani d S 1 . . I I2 .32889(3) .39777(3) -.37798(4) .05060(15) Uani d . 1 . . I I3 .2500 .60145(4) -.1250 .04860(18) Uani d S 1 . . I Ni .22909(6) .7500 -.3750 .0260(2) Uani d S 1 . . Ni N1 .1311(4) .6813(4) -.3077(3) .0337(14) Uani d . 1 . . N H1A .1474 .6841 -.2589 .052(9) Uiso calc R 1 . . H H1B .0763 .7082 -.3128 .052(9) Uiso calc R 1 . . H C2 .1257(5) .5856(5) -.3321(5) .044(2) Uani d . 1 . . C H2C .0681 .5594 -.3163 .043(9) Uiso calc R 1 . . H H2D .1745 .5507 -.3091 .043(9) Uiso calc R 1 . . H C3 .1339(6) .5815(5) -.4177(5) .043(2) Uani d . 1 . . C H3C .1357 .5185 -.4342 .043(9) Uiso calc R 1 . . H H3D .0815 .6107 -.4407 .043(9) Uiso calc R 1 . . H N4 .2178(4) .6284(4) -.4403(3) .0388(15) Uani d . 1 . . N H4A .2156 .6422 -.4897 .052(9) Uiso calc R 1 . . H H4B .2663 .5922 -.4322 .052(9) Uiso calc R 1 . . H N5 .3389(4) .8025(4) -.4401(3) .0363(14) Uani d . 1 . . N H5A .3286 .7927 -.4894 .052(9) Uiso calc R 1 . . H H5B .3444 .8629 -.4326 .052(9) Uiso calc R 1 . . H C6 .4233(4) .7550(6) -.4161(3) .0360(15) Uani d . 1 . . C H6C .4263 .6954 -.4396 .043(9) Uiso calc R 1 . . H H6D .4762 .7897 -.4318 .043(9) Uiso calc R 1 . . H 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 I1 .0749(5) .0355(3) .0340(3) .0133(3) .000 .000 I2 .0600(3) .0567(3) .0351(2) .0006(2) -.0110(3) .0047(3) I3 .0844(5) .0323(3) .0291(3) .000 -.0046(5) .000 Ni .0290(6) .0303(5) .0186(5) .000 .000 .0018(5) N1 .038(3) .035(3) .028(3) -.001(3) .004(2) .000(3) C2 .046(5) .045(5) .040(5) -.020(4) .001(4) .009(4) C3 .057(5) .039(5) .032(5) -.007(4) -.006(4) -.007(3) N4 .052(4) .039(3) .025(3) .004(2) -.003(2) .001(3) N5 .042(3) .042(3) .025(3) -.003(3) -.001(3) .009(3) C6 .035(3) .041(4) .032(4) -.002(4) .004(3) -.007(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag I3 I2 5 3.9793(7) no I3 I2 15_554 3.9793(7) no I1 I2 2_665 2.9241(5) no I1 I2 . 2.9241(5) yes I2 I3 13_444 3.9793(7) no Ni N1 3_564 2.123(5) no Ni N1 . 2.123(5) yes Ni N5 3_564 2.127(6) no Ni N5 . 2.127(6) yes Ni N4 3_564 2.134(5) no Ni N4 . 2.134(5) yes N1 C2 . 1.472(9) no C2 C3 . 1.526(9) no C3 N4 . 1.466(9) no N5 C6 . 1.483(8) no C6 C6 3_564 1.467(12) no