data_2013261
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m184
_journal_page_last  m186
_publ_section_title
;
Polymeric tris(\m^2^-acetone-\k^2^O:O)sodium polyiodide at 120 K
;
loop_
_publ_author_name
  'Howie, R. Alan'
  'Wardell, James L.'
_chemical_formula_moiety  'C9 H18 Na O3 1+, I2 1-'
_chemical_formula_sum  'C9 H18 I2 Na O3'
_chemical_formula_iupac  '[Na (C3 H6 O)3] (I2)'
_chemical_formula_weight  451.02
_symmetry_cell_setting  hexagonal
_symmetry_space_group_name_H-M  'P 63/m c m'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'x, y, -z+1/2'
  '-y, x-y, -z+1/2'
  '-x+y, -x, -z+1/2'
  '-y, -x, z+1/2'
  'x, x-y, z+1/2'
  '-x+y, y, z+1/2'
  '-y, -x, -z'
  'x, x-y, -z'
  '-x+y, y, -z'
  '-x, -y, -z'
  'y, -x+y, -z'
  'x-y, x, -z'
  '-x, -y, z-1/2'
  'y, -x+y, z-1/2'
  'x-y, x, z-1/2'
  'y, x, -z-1/2'
  '-x, -x+y, -z-1/2'
  'x-y, -y, -z-1/2'
  'y, x, z'
  '-x, -x+y, z'
  'x-y, -y, z'
_cell_length_a  11.7086(13)
_cell_length_b  11.7086(13)
_cell_length_c  6.4475(8)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  765.48(15)
_cell_formula_units_Z  2
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.957
_diffrn_ambient_temperature  120(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
  Na1 0.0000 0.0000 0.0000 0.0495(18) Uani d S 1 . . Na
  I1 0.6667 0.3333 0.2500 0.0503(4) Uani d S 1 . . I
  O1 0.1563(6) 0.1563(6) 0.2500 0.061(2) Uani d S 1 . . O
  C1 0.2597(8) 0.2597(8) 0.2500 0.041(2) Uani d S 1 . . C
  C2 0.3234(8) 0.3234(8) 0.0551(13) 0.056(2) Uani d S 1 . . C
  H3A 0.2795 0.2624 -0.0603 0.084 Uiso calc PR 0.50 . . H
  H3B 0.4164 0.3475 0.0593 0.084 Uiso calc PR 0.50 . . H
  H3C 0.3169 0.4030 0.0356 0.084 Uiso calc PR 0.50 . . 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
  Na1 0.042(3) 0.042(3) 0.064(4) 0.0211(13) 0.000 0.000
  I1 0.0331(4) 0.0331(4) 0.0846(8) 0.0166(2) 0.000 0.000
  O1 0.041(3) 0.041(3) 0.093(5) 0.015(4) 0.000 0.000
  C1 0.043(4) 0.043(4) 0.048(5) 0.030(5) 0.000 0.000
  C2 0.067(4) 0.067(4) 0.052(4) 0.046(5) 0.008(3) 0.008(3)
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
  Na1 O1 . 2.439(5) yes
  Na1 O1 13 2.439(5) ?
  Na1 O1 15 2.439(5) ?
  Na1 O1 3 2.439(5) ?
  Na1 O1 14 2.439(5) ?
  Na1 O1 2 2.439(5) ?
  Na1 Na1 4 3.2237(4) yes
  Na1 Na1 4_554 3.2237(4) ?
  O1 C1 . 1.210(11) yes
  O1 Na1 4 2.439(5) ?
  C1 C2 4 1.461(10) ?
  C1 C2 . 1.461(10) yes
  C2 H3A . 0.9800 ?
  C2 H3B . 0.9800 ?
  C2 H3C . 0.9800 ?
  O1 O1 3 3.170(13) yes
  O1 O1 14 3.707(4) yes
  I1 I1 8 3.2237(4) yes