#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202421.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_2202421
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m556
_journal_page_last  m558
_publ_section_title
;
Di-\m-iodo-bis{[methyltris(methylthiomethyl)silane-\k^2^S,S']copper(I)}
;
loop_
_publ_author_name
  'Yim, Hing W.'
  'Rabinovich, Daniel'
  'Lam, Kin-Chung'
  'Golen, James A.'
  'Rheingold, Arnold L.'
_chemical_formula_moiety  'C14 H36 Cu2 I2 S6 Si2'
_chemical_formula_sum  'C14 H36 Cu2 I2 S6 Si2'
_chemical_formula_iupac  '[Cu2 I2 (C7 H18 S3 Si)2]'
_chemical_formula_weight  833.85
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  9.33720(10)
_cell_length_b  12.8346(3)
_cell_length_c  13.0991(3)
_cell_angle_alpha  90.00
_cell_angle_beta  103.3160(10)
_cell_angle_gamma  90.00
_cell_volume  1527.58(5)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.813
_diffrn_ambient_temperature  173(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 0.70143(5) 0.42962(4) 0.59848(3) 0.04578(15) Uani d . 1 . . I
  Cu1 0.45075(9) 0.51598(7) 0.59455(7) 0.0500(2) Uani d . 1 . . Cu
  S1 0.48949(19) 0.66936(15) 0.69104(14) 0.0502(4) Uani d . 1 . . S
  S2 0.2840(2) 0.42532(15) 0.66557(14) 0.0530(4) Uani d . 1 . . S
  S3 0.1436(11) 0.547(4) 0.9347(13) 0.101(7) Uani d P 0.75(10) A 1 S
  S3A 0.161(5) 0.501(4) 0.925(2) 0.067(9) Uani d P 0.25(10) A 2 S
  Si1 0.1804(2) 0.63739(18) 0.73139(15) 0.0509(5) Uani d . 1 A . Si
  C1 0.3058(7) 0.7208(5) 0.6733(5) 0.0496(17) Uani d . 1 . . C
  H1A 0.2627 0.7289 0.5972 0.059 Uiso calc R 1 . . H
  H1B 0.3114 0.7909 0.7056 0.059 Uiso calc R 1 . . H
  C2 0.5673(8) 0.7572(6) 0.6115(6) 0.062(2) Uani d . 1 . . C
  H2A 0.5871 0.8245 0.6473 0.094 Uiso calc R 1 . . H
  H2B 0.4978 0.7669 0.5437 0.094 Uiso calc R 1 . . H
  H2C 0.6595 0.7280 0.6003 0.094 Uiso calc R 1 . . H
  C3 0.1329(7) 0.5156(6) 0.6507(6) 0.0543(19) Uani d . 1 . . C
  H3A 0.0494 0.4804 0.6713 0.065 Uiso calc R 1 . . H
  H3B 0.1004 0.5352 0.5758 0.065 Uiso calc R 1 . . H
  C4 0.2050(10) 0.3259(7) 0.5734(7) 0.076(3) Uani d . 1 . . C
  H4A 0.1332 0.2858 0.6012 0.114 Uiso calc R 1 . . H
  H4B 0.2829 0.2794 0.5617 0.114 Uiso calc R 1 . . H
  H4C 0.1557 0.3584 0.5068 0.114 Uiso calc R 1 . . H
  C5 0.2716(8) 0.6007(7) 0.8689(5) 0.058(2) Uani d . 1 . . C
  H5A 0.3504 0.5493 0.8681 0.070 Uiso calc R 1 A 1 H
  H5B 0.3175 0.6632 0.9072 0.070 Uiso calc R 1 A 1 H
  C6 0.2613(12) 0.4897(8) 1.0499(8) 0.092(3) Uani d . 1 . . C
  H6A 0.2011 0.4525 1.0902 0.139 Uiso calc R 1 A 1 H
  H6B 0.3172 0.5448 1.0934 0.139 Uiso calc R 1 A 1 H
  H6C 0.3297 0.4408 1.0286 0.139 Uiso calc R 1 A 1 H
  C7 0.0083(8) 0.7115(7) 0.7247(7) 0.074(3) Uani d . 1 . . C
  H7A 0.0306 0.7756 0.7660 0.112 Uiso calc R 1 A . H
  H7B -0.0606 0.6689 0.7529 0.112 Uiso calc R 1 . . H
  H7C -0.0361 0.7294 0.6515 0.112 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 0.0369(2) 0.0561(3) 0.0443(2) 0.0061(2) 0.00924(17) 0.0066(2)
  Cu1 0.0418(5) 0.0545(5) 0.0551(5) 0.0034(4) 0.0144(4) -0.0014(4)
  S1 0.0426(9) 0.0619(12) 0.0460(10) -0.0022(8) 0.0100(8) -0.0092(9)
  S2 0.0582(11) 0.0580(11) 0.0462(10) 0.0003(9) 0.0190(8) 0.0041(9)
  S3 0.074(3) 0.16(2) 0.079(4) -0.011(6) 0.038(3) 0.027(7)
  S3A 0.068(11) 0.077(19) 0.058(8) -0.015(8) 0.018(7) -0.001(8)
  Si1 0.0398(10) 0.0707(14) 0.0449(11) 0.0001(9) 0.0152(8) -0.0138(10)
  C1 0.052(4) 0.052(4) 0.047(4) 0.006(3) 0.015(3) -0.012(3)
  C2 0.056(5) 0.071(5) 0.062(5) -0.018(4) 0.017(4) -0.012(4)
  C3 0.037(4) 0.077(5) 0.051(4) -0.008(3) 0.015(3) -0.014(4)
  C4 0.097(7) 0.061(5) 0.079(6) -0.012(5) 0.040(5) -0.011(4)
  C5 0.051(4) 0.079(6) 0.047(4) -0.006(4) 0.015(3) -0.011(4)
  C6 0.109(8) 0.094(7) 0.084(7) -0.011(6) 0.041(6) 0.004(6)
  C7 0.050(4) 0.101(7) 0.074(6) 0.012(5) 0.016(4) -0.023(5)
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 Cu1 . 2.5796(9) yes
  I1 Cu1 3_666 2.6916(10) yes
  Cu1 S2 . 2.304(2) yes
  Cu1 S1 . 2.322(2) yes
  Cu1 I1 3_666 2.6916(10) ?
  Cu1 Cu1 3_666 2.8633(17) yes
  S1 C2 . 1.798(8) yes
  S1 C1 . 1.803(7) yes
  S2 C4 . 1.794(8) yes
  S2 C3 . 1.801(7) yes
  S3 C5 . 1.767(13) ?
  S3 C6 . 1.81(2) ?
  S3A C6 . 1.69(3) ?
  S3A C5 . 1.89(3) ?
  Si1 C7 . 1.853(8) ?
  Si1 C5 . 1.867(8) ?
  Si1 C1 . 1.872(7) yes
  Si1 C3 . 1.882(7) yes
  C1 H1A . 0.990 ?
  C1 H1B . 0.990 ?
  C2 H2A . 0.980 ?
  C2 H2B . 0.980 ?
  C2 H2C . 0.980 ?
  C3 H3A . 0.990 ?
  C3 H3B . 0.990 ?
  C4 H4A . 0.980 ?
  C4 H4B . 0.980 ?
  C4 H4C . 0.980 ?
  C5 H5A . 0.990 ?
  C5 H5B . 0.990 ?
  C6 H6A . 0.980 ?
  C6 H6B . 0.980 ?
  C6 H6C . 0.980 ?
  C7 H7A . 0.980 ?
  C7 H7B . 0.980 ?
  C7 H7C . 0.980 ?