#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007189.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_2007189
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  453
_journal_page_last  456
_publ_section_title
;
Tris(N,N'-diethylthiourea-S)iodocopper(I) and
Tris(N,N'-diethylthiourea-S)iodosilver(I)
;
loop_
_publ_author_name
  'Fun, Hoong-Kun'
  'Razak, Ibrahim Abdul'
  'Pakawatchai, Chaveng'
  'Khaokong, Chuanpit'
  'Chantrapromma, Suchada'
  'Saithong, Saowanit'
_chemical_formula_sum  'C15 H36 Ag I N6 S3'
_chemical_formula_iupac  '[Ag I (C5 H12 N2 S1)3]'
_chemical_formula_weight  631.45
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'P 3 1 c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-y, x-y, z'
  '-x+y, -x, z'
  'y, x, z+1/2'
  'x-y, -y, z+1/2'
  '-x, -x+y, z+1/2'
_cell_length_a  12.7920(10)
_cell_length_b  12.7920(10)
_cell_length_c  9.3350(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  1323.09(14)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.585
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .027
_refine_ls_wR_factor_obs  .065
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Ag  .6667  .3333  .6142(4)  .0668(2) Uani d S 1 . Ag
  I  .6667  .3333  .9113(4)  .0876(3) Uani d S 1 . I
  S  .82129(9)  .55028(10)  .5313(4)  .0577(3) Uani d . 1 . S
  N1 1.0020(5)  .6480(4)  .3424(8)  .096(2) Uani d D 1 . N
  H1N1 1.0339(5)  .6433(4)  .2633(8)  .115 Uiso calc R 1 1 H
  N2  .8879(4)  .4461(4)  .3351(6)  .0771(12) Uani d . 1 . N
  H1N2  .8284(4)  .3808(4)  .3687(6)  .092 Uiso calc R 1 . H
  C1  .9083(4)  .5472(4)  .3939(6)  .0533(9) Uani d . 1 . C
  C2A 1.0535(14)  .7658(11)  .413(3)  .158(7) Uani d PD  .80 1 C
  H2AA 1.0193(14)  .7542(11)  .508(3)  .189 Uiso calc PR  .80 1 H
  H2AB 1.1397(14)  .7982(11)  .423(3)  .189 Uiso calc PR  .80 1 H
  C3A 1.0362(16)  .8449(12)  .347(2)  .184(7) Uani d PD  .80 1 C
  H3AA 1.0762(16)  .9201(12)  .398(2)  .276 Uiso calc PR  .80 1 H
  H3AB  .9512(16)  .8168(12)  .342(2)  .276 Uiso calc PR  .80 1 H
  H3AC 1.0683(16)  .8563(12)  .251(2)  .276 Uiso calc PR  .80 1 H
  C2B 1.013(7)  .764(4)  .382(12)  .158(7) Uani d PD  .20 2 C
  H2BA 1.015(7)  .807(4)  .295(12)  .189 Uiso calc PR  .20 2 H
  H2BB  .942(7)  .749(4)  .436(12)  .189 Uiso calc PR  .20 2 H
  C3B 1.108(6)  .832(5)  .457(7)  .184(7) Uani d PD  .20 2 C
  H3BA 1.109(6)  .906(5)  .481(7)  .276 Uiso calc PR  .20 2 H
  H3BB 1.179(6)  .851(5)  .403(7)  .276 Uiso calc PR  .20 2 H
  H3BC 1.107(6)  .791(5)  .544(7)  .276 Uiso calc PR  .20 2 H
  C4  .9565(7)  .4329(6)  .2174(8)  .103(2) Uani d . 1 . C
  H4A  .9364(7)  .4592(6)  .1294(8)  .124 Uiso calc R 1 . H
  H4B 1.0418(7)  .4864(6)  .2353(8)  .124 Uiso calc R 1 . H
  C5  .9370(9)  .3179(8)  .1972(14)  .138(4) Uani d . 1 . C
  H5A  .9854(9)  .3178(8)  .1187(14)  .207 Uiso calc R 1 . H
  H5B  .8532(9)  .2643(8)  .1762(14)  .207 Uiso calc R 1 . H
  H5C  .9586(9)  .2914(8)  .2827(14)  .207 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
  Ag  .0706(3)  .0706(3)  .0591(4)  .03528(13)  .000  .000
  I  .1058(4)  .1058(4)  .0511(3)  .0529(2)  .000  .000
  S  .0536(6)  .0572(6)  .0589(5)  .0250(5)  -.0016(5)  -.0066(5)
  N1  .085(3)  .063(3)  .102(4)  .008(2)  .035(4)  -.004(3)
  N2  .094(3)  .055(2)  .068(2)  .026(2)  .031(2)  .003(2)
  C1  .055(2)  .053(2)  .051(2)  .027(2)  -.002(2)  .001(2)
  C2A  .137(14)  .068(4)  .184(16)  -.012(7)  .070(12)  -.033(7)
  C3A  .227(16)  .101(7)  .241(19)  .095(9)  -.024(14)  -.025(10)
  C2B  .137(14)  .068(4)  .184(16)  -.012(7)  .070(12)  -.033(7)
  C3B  .227(16)  .101(7)  .241(19)  .095(9)  -.024(14)  -.025(10)
  C4  .138(5)  .073(4)  .087(4)  .045(4)  .049(4)  .001(3)
  C5  .180(10)  .119(7)  .137(8)  .092(7)  .087(8)  .028(6)
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
  Ag S 3_665 2.5930(11) ?
  Ag S . 2.5930(11) ?
  Ag S 2_655 2.5930(11) ?
  Ag I . 2.7735(8) ?
  S C1 . 1.711(4) ?
  N1 C1 . 1.335(6) ?
  N1 C2A . 1.464(9) ?
  N1 C2B . 1.464(9) ?
  N2 C1 . 1.306(6) ?
  N2 C4 . 1.468(7) ?
  C2A C3A . 1.30(2) ?
  C2B C3B . 1.30(2) ?
  C4 C5 . 1.377(10) ?