#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200428.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2200428
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m357
_journal_page_last  m358
_publ_section_title
;
The sandwich dimeric form of a Cs(I) complex of 18-crown-6 with
 bridging iodide ions
;
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/m'
loop_
_publ_author_name
  'Kim, Tae Ho'
  'Park, Ki-Min'
  'Lee, Shim Sung'
  'Kim, Jae Sang'
  'Kim, Jineun'
_chemical_formula_moiety  'C24 H48 Cs2 I2 O12 , C8 H10'
_chemical_formula_sum  'C32 H58 Cs2 I2 O12'
_chemical_formula_weight  1154.40
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x, -y, z'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z'
_cell_length_a  15.4360(10)
_cell_length_b  17.4317(11)
_cell_length_c  8.1756(5)
_cell_angle_alpha  90.00
_cell_angle_beta  91.1950(10)
_cell_angle_gamma  90.00
_cell_volume  2199.4(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.743
_diffrn_ambient_temperature  298(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
  Cs1  .170972(16)  .0000  .36783(3)  .04777(9) Uani d S 1 . . Cs
  I1  .0000  .150813(17)  .5000  .05492(10) Uani d S 1 . . I
  O1  .3636(3)  .0000  .5128(6)  .0904(13) Uani d S 1 . . O
  O2  .29407(16)  .14338(15)  .4161(4)  .0693(7) Uani d . 1 . . O
  O3  .20804(17)  .14078(15)  .1049(3)  .0672(6) Uani d . 1 . . O
  O4  .1305(2)  .0000  .0011(4)  .0645(9) Uani d S 1 . . O
  C1  .3762(3)  .0690(3)  .6022(6)  .0924(15) Uani d . 1 . . C
  H1A  .4309  .0667  .6626  .111 Uiso calc R 1 . . H
  H1B  .3302  .0750  .6801  .111 Uiso calc R 1 . . H
  C2  .3764(3)  .1343(3)  .4910(6)  .0806(12) Uani d . 1 . . C
  H2A  .3918  .1805  .5511  .097 Uiso calc R 1 . . H
  H2B  .4194  .1263  .4078  .097 Uiso calc R 1 . . H
  C3  .2924(3)  .2057(2)  .3048(5)  .0711(10) Uani d . 1 . . C
  H3A  .3405  .2014  .2308  .085 Uiso calc R 1 . . H
  H3B  .2986  .2536  .3645  .085 Uiso calc R 1 . . H
  C4  .2104(3)  .2058(2)  .2110(5)  .0711(10) Uani d . 1 . . C
  H4A  .1621  .2037  .2850  .085 Uiso calc R 1 . . H
  H4B  .2054  .2525  .1471  .085 Uiso calc R 1 . . H
  C5  .1301(3)  .1360(2)  .0124(5)  .0774(11) Uani d . 1 . . C
  H5A  .1225  .1821  -.0530  .093 Uiso calc R 1 . . H
  H5B  .0814  .1318  .0850  .093 Uiso calc R 1 . . H
  C6  .1333(3)  .0680(3)  -.0955(5)  .0792(12) Uani d . 1 . . C
  H6A  .0845  .0688  -.1721  .095 Uiso calc R 1 . . H
  H6B  .1862  .0688  -.1575  .095 Uiso calc R 1 . . H
  C7  .0000  .3329(4)  .0000  .096(2) Uani d S 1 . . C
  H7A  .0556  .3145  -.0330  .115 Uiso calc PR  .50 . . H
  H7B  -.0440  .3145  -.0750  .115 Uiso calc PR  .50 . . H
  H7C  -.0116  .3145  .1080  .115 Uiso calc PR  .50 . . H
  C8  .0000  .4192(3)  .0000  .0596(11) Uani d S 1 . . C
  C9  .0726(2)  .4604(2)  -.0427(4)  .0598(8) Uani d . 1 . . C
  H9  .1225  .4342  -.0720  .072 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
  Cs1  .04634(15)  .04223(14)  .05461(16)  .000  -.00198(10)  .000
  I1  .04822(16)  .04972(17)  .0672(2)  .000  .00949(13)  .000
  O1  .100(3)  .073(3)  .097(3)  .000  -.046(3)  .000
  O2  .0538(13)  .0588(14)  .0953(19)  -.0105(11)  .0046(13)  -.0034(13)
  O3  .0611(14)  .0547(13)  .0859(18)  .0076(11)  .0078(13)  .0026(12)
  O4  .079(2)  .066(2)  .0484(17)  .000  -.0109(16)  .000
  C1  .077(3)  .122(4)  .077(3)  -.026(3)  -.025(2)  -.004(3)
  C2  .062(2)  .071(2)  .108(3)  -.015(2)  -.006(2)  -.025(2)
  C3  .072(2)  .0459(18)  .097(3)  -.0115(16)  .027(2)  -.0073(18)
  C4  .077(2)  .0413(16)  .096(3)  .0063(16)  .029(2)  .0049(17)
  C5  .081(3)  .068(2)  .083(3)  .017(2)  -.001(2)  .027(2)
  C6  .083(3)  .094(3)  .060(2)  .009(2)  -.0113(19)  .019(2)
  C7  .112(5)  .059(3)  .118(5)  .000  .035(4)  .000
  C8  .068(3)  .060(3)  .051(2)  .000  .005(2)  .000
  C9  .0523(17)  .072(2)  .0554(17)  .0096(15)  .0059(14)  -.0001(15)
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
  Cs1 O4 . 3.050(3) y
  Cs1 O2 . 3.159(2) y
  Cs1 O2 6 3.159(2) ?
  Cs1 O1 . 3.178(4) y
  Cs1 O3 6 3.320(3) ?
  Cs1 O3 . 3.320(3) y
  Cs1 C5 6 3.793(4) ?
  Cs1 C5 . 3.793(4) y
  Cs1 C1 . 3.860(4) ?
  Cs1 C1 6 3.860(4) ?
  Cs1 C4 6 3.862(4) ?
  Cs1 C4 . 3.862(4) ?
  Cs1 I1 . 3.8940(3) y
  O1 C1 . 1.418(5) ?
  O1 C1 6 1.418(5) ?
  O2 C2 . 1.408(5) ?
  O2 C3 . 1.417(5) ?
  O3 C5 . 1.410(5) ?
  O3 C4 . 1.427(5) ?
  O4 C6 6 1.425(4) ?
  O4 C6 . 1.425(4) ?
  C1 C2 . 1.457(7) ?
  C3 C4 . 1.466(6) ?
  C5 C6 . 1.480(6) ?
  C7 C8 . 1.504(8) ?
  C8 C9 . 1.382(4) ?
  C8 C9 2 1.382(4) ?
  C9 C9 6_565 1.381(8) ?
_cod_database_code 2200428