#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007188.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_2007188
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_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 Cu I N6 S3'
_chemical_formula_iupac  '[Cu I (C5 H12 N2 S1)3]'
_chemical_formula_weight  587.14
_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  12.6860(10)
_cell_length_b  12.6860(10)
_cell_length_c  9.314(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  120.00
_cell_volume  1298.1(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.502
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .030
_refine_ls_wR_factor_obs  .077
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
  Cu  .3333  .6667  .38141(9)  .0548(2) Uani d S 1 . Cu
  I  .3333  .6667  .09628(2)  .0738(2) Uani d S 1 . I
  S  .18385(8)  .46675(8)  .44064(13)  .0519(2) Uani d . 1 . S
  N1  -.0001(5)  .3622(4)  .6268(6)  .0791(13) Uani d . 1 . N
  H1N1  -.0371(5)  .3655(4)  .7026(6)  .095 Uiso calc R 1 . H
  N2  .1187(4)  .5636(4)  .6474(5)  .0774(12) Uani d . 1 . N
  H2N2  .1811(4)  .6297(4)  .6184(5)  .093 Uiso calc R 1 . H
  C1  .0959(4)  .4648(4)  .5817(4)  .0521(8) Uani d . 1 . C
  C2  -.0467(11)  .2446(6)  .5562(12)  .138(4) Uani d . 1 . C
  H2A  -.1310(11)  .2151(6)  .5310(12)  .165 Uiso calc R 1 . H
  H2B  -.0021(11)  .2575(6)  .4673(12)  .165 Uiso calc R 1 . H
  C3  -.0416(18)  .1581(12)  .6280(17)  .198(7) Uani d . 1 . C
  H3A  -.0748(18)  .0857(12)  .5704(17)  .296 Uiso calc R 1 . H
  H3B  -.0878(18)  .1414(12)  .7149(17)  .296 Uiso calc R 1 . H
  H3C  .0416(18)  .1840(12)  .6510(17)  .296 Uiso calc R 1 . H
  C4  .0492(8)  .5748(6)  .7665(9)  .110(2) Uani d . 1 . C
  H4A  -.0368(8)  .5277(6)  .7433(9)  .132 Uiso calc R 1 . H
  H4B  .0627(8)  .5390(6)  .8516(9)  .132 Uiso calc R 1 . H
  C5  .0772(13)  .6923(9)  .7987(14)  .143(4) Uani d . 1 . C
  H5A  .0277(13)  .6909(9)  .8775(14)  .215 Uiso calc R 1 . H
  H5B  .0619(13)  .7281(9)  .7164(14)  .215 Uiso calc R 1 . H
  H5C  .1616(13)  .7395(9)  .8248(14)  .215 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
  Cu  .0576(3)  .0576(3)  .0492(4)  .0288(2)  .000  .000
  I  .0892(3)  .0892(3)  .0429(2)  .0446(2)  .000  .000
  S  .0483(4)  .0506(5)  .0534(4)  .0221(4)  -.0024(4)  -.0074(4)
  N1  .072(2)  .057(2)  .078(3)  .010(2)  .018(2)  -.003(2)
  N2  .098(3)  .053(2)  .069(2)  .028(2)  .034(2)  .008(2)
  C1  .054(2)  .049(2)  .051(2)  .025(2)  .000(2)  .003(2)
  C2  .142(7)  .055(3)  .140(8)  -.009(4)  .042(6)  -.013(4)
  C3  .266(18)  .124(8)  .242(19)  .127(11)  -.015(15)  -.033(11)
  C4  .149(6)  .081(3)  .094(4)  .053(4)  .067(4)  .012(3)
  C5  .184(10)  .113(6)  .144(9)  .082(7)  .085(8)  .012(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
  Cu S 3_565 2.3502(10) ?
  Cu S . 2.3502(10) ?
  Cu S 2_665 2.3502(10) ?
  Cu I . 2.6557(11) ?
  S C1 . 1.716(4) ?
  N1 C1 . 1.330(6) ?
  N1 C2 . 1.459(9) ?
  N2 C1 . 1.291(6) ?
  N2 C4 . 1.467(7) ?
  C2 C3 . 1.31(2) ?
  C4 C5 . 1.381(10) ?