data_2011334
_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-zinktetraiodid'
_chemical_formula_moiety  'C6 H24 N6 Zn 2+ ,  I3 - , I -'
_chemical_formula_sum  'C6 H24 I4 N6 Zn'
_chemical_formula_iupac  '[Zn(C2 H8 N2 )3 ][I3 ]I '
_chemical_formula_weight  753.28
_chemical_melting_point  457
_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  14.7420(10)
_cell_length_b  14.742
_cell_length_c  17.7910(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3866.5(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.588
_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  .37741(3)  .05352(15) Uani d S 1 . . I
  I2  .60152(2)  .67050(2)  .37813(2)  .05671(12) Uani d . 1 . . I
  I3  .60136(3) 1.2500  .1250  .05170(14) Uani d S 1 . . I
  Zn  .7500 1.22777(4)  .3750  .03157(15) Uani d S 1 . . Zn
  N1  .6774(3) 1.1293(2)  .3066(2)  .0374(9) Uani d . 1 . . N
  H1A  .6789 1.1462  .2580  .070(8) Uiso calc R 1 . . H
  H1B  .7039 1.0745  .3107  .070(8) Uiso calc R 1 . . H
  C2  .5827(3) 1.1242(4)  .3326(3)  .0511(15) Uani d . 1 . . C
  H2A  .5558 1.0674  .3162  .055(7) Uiso calc R 1 . . H
  H2B  .5479 1.1735  .3109  .055(7) Uiso calc R 1 . . H
  C3  .5793(4) 1.1301(4)  .4172(3)  .0538(15) Uani d . 1 . . C
  H3A  .5167 1.1302  .4340  .055(7) Uiso calc R 1 . . H
  H3B  .6095 1.0779  .4390  .055(7) Uiso calc R 1 . . H
  N4  .6244(3) 1.2135(3)  .4418(2)  .0429(10) Uani d . 1 . . N
  H4A  .6377 1.2102  .4911  .070(8) Uiso calc R 1 . . H
  H4B  .5879 1.2616  .4342  .070(8) Uiso calc R 1 . . H
  N5  .8016(3) 1.3420(3)  .4414(2)  .0391(9) Uani d . 1 . . N
  H5A  .7912 1.3322  .4906  .070(8) Uiso calc R 1 . . H
  H5B  .8618 1.3479  .4345  .070(8) Uiso calc R 1 . . H
  C6  .7546(5) 1.4251(3)  .4168(2)  .0401(10) Uani d . 1 . . C
  H6A  .7887 1.4780  .4327  .055(7) Uiso calc R 1 . . H
  H6B  .6950 1.4280  .4397  .055(7) 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  .0391(2)  .0808(3)  .0407(2)  .0155(2)  .000  .000
  I2  .0615(2)  .0646(2)  .04400(19)  .00266(16)  .0059(2)  -.01274
  I3  .0348(2)  .0841(3)  .0363(2)  .000  .000  .0055(3)
  Zn  .0348(3)  .0317(3)  .0282(3)  .000  -.0011(3)  .000
  N1  .042(2)  .035(2)  .035(2)  -.0011(18)  -.0024(17)  -.0025(15)
  C2  .045(3)  .050(3)  .059(4)  -.014(3)  -.010(2)  -.001(3)
  C3  .051(4)  .063(4)  .048(3)  -.005(3)  .010(2)  .010(3)
  N4  .040(2)  .053(2)  .036(2)  .0023(17)  .0024(17)  .0016(17)
  N5  .044(2)  .043(2)  .031(2)  -.0016(18)  -.0027(16)  -.0017(17)
  C6  .051(3)  .033(2)  .037(2)  .001(3)  .005(2)  -.0050(17)
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
  I1 I2 . 2.9254(3) yes
  I1 I2 2_665 2.9254(3) no
  Zn N1 . 2.176(4) yes
  Zn N1 12_645 2.176(4) no
  Zn N5 . 2.193(4) yes
  Zn N5 12_645 2.193(4) no
  Zn N4 12_645 2.210(4) no
  Zn N4 . 2.210(4) yes
  N1 C2 . 1.472(6) no
  C2 C3 . 1.509(7) no
  C3 N4 . 1.464(7) no
  N5 C6 . 1.474(6) no
  C6 C6 12_645 1.492(8) no