#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202408.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_2202408
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1134
_journal_page_last  m1136
_publ_section_title
;
Bis(tetraethylammonium) \m-tetrathiomolybdato(VI)-bis[chlorocopper(I)]
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Hosaini Sadr, Moayad'
  'Razmi, Habib'
  'Brooks, Neil R.'
  'Clegg, William'
_chemical_formula_moiety  '2C8 H20 N 1+,Cl2 Cu2 Mo S4 2-'
_chemical_formula_sum  'C16 H40 Cl2 Cu2 Mo N2 S4'
_chemical_formula_iupac  '(C8 H20 N1)2 [Cu Mo Cl2 S4]'
_chemical_formula_weight  682.66
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.5052(5)
_cell_length_b  13.2537(9)
_cell_length_c  27.9439(18)
_cell_angle_alpha  90.00
_cell_angle_beta  93.1750(10)
_cell_angle_gamma  90.00
_cell_volume  2775.4(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.634
_diffrn_ambient_temperature  150(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
  Mo 0.72508(4) 0.25634(2) 0.381231(12) 0.02045(10) Uani d . 1 . . Mo
  Cu1 0.56140(6) 0.08216(3) 0.373848(17) 0.02707(14) Uani d . 1 . . Cu
  Cu2 0.89008(6) 0.42862(3) 0.384924(17) 0.02569(14) Uani d . 1 . . Cu
  S1 0.55509(15) 0.20339(8) 0.31914(4) 0.0347(3) Uani d . 1 . . S
  S2 0.73087(14) 0.13609(7) 0.43647(4) 0.0251(2) Uani d . 1 . . S
  S3 0.99908(14) 0.28471(8) 0.35867(4) 0.0280(3) Uani d . 1 . . S
  S4 0.61835(14) 0.39940(7) 0.40902(4) 0.0296(3) Uani d . 1 . . S
  Cl1 0.43352(15) -0.06386(7) 0.36616(4) 0.0364(3) Uani d . 1 . . Cl
  Cl2 1.01851(13) 0.57431(7) 0.38449(4) 0.0301(3) Uani d . 1 . . Cl
  N1 0.4477(4) 0.5840(2) 0.27277(11) 0.0192(7) Uani d . 1 . . N
  C1 0.3390(5) 0.5020(3) 0.29519(14) 0.0268(10) Uani d . 1 . . C
  H1A 0.4173 0.4430 0.3019 0.032 Uiso calc R 1 . . H
  H1B 0.2996 0.5269 0.3263 0.032 Uiso calc R 1 . . H
  C2 0.1763(6) 0.4674(3) 0.26512(16) 0.0389(12) Uani d . 1 . . C
  H2A 0.0905 0.5229 0.2616 0.058 Uiso calc R 1 . . H
  H2B 0.1210 0.4102 0.2809 0.058 Uiso calc R 1 . . H
  H2C 0.2123 0.4466 0.2334 0.058 Uiso calc R 1 . . H
  C3 0.5335(6) 0.5457(3) 0.22805(15) 0.0314(11) Uani d . 1 . . C
  H3A 0.4376 0.5237 0.2046 0.038 Uiso calc R 1 . . H
  H3B 0.5969 0.6025 0.2135 0.038 Uiso calc R 1 . . H
  C4 0.6637(6) 0.4593(3) 0.23616(18) 0.0504(14) Uani d . 1 . . C
  H4A 0.7607 0.4801 0.2589 0.076 Uiso calc R 1 . . H
  H4B 0.7131 0.4405 0.2057 0.076 Uiso calc R 1 . . H
  H4C 0.6016 0.4012 0.2491 0.076 Uiso calc R 1 . . H
  C5 0.5842(5) 0.6179(3) 0.31048(15) 0.0315(10) Uani d . 1 . . C
  H5A 0.6634 0.5601 0.3190 0.038 Uiso calc R 1 . . H
  H5B 0.5219 0.6364 0.3395 0.038 Uiso calc R 1 . . H
  C6 0.6987(6) 0.7058(3) 0.29697(17) 0.0448(13) Uani d . 1 . . C
  H6A 0.7504 0.6919 0.2662 0.067 Uiso calc R 1 . . H
  H6B 0.7948 0.7156 0.3217 0.067 Uiso calc R 1 . . H
  H6C 0.6254 0.7669 0.2942 0.067 Uiso calc R 1 . . H
  C7 0.3310(5) 0.6709(3) 0.25623(14) 0.0242(9) Uani d . 1 . . C
  H7A 0.2436 0.6461 0.2311 0.029 Uiso calc R 1 . . H
  H7B 0.4066 0.7219 0.2413 0.029 Uiso calc R 1 . . H
  C8 0.2297(6) 0.7224(3) 0.29467(16) 0.0366(11) Uani d . 1 . . C
  H8A 0.1591 0.6723 0.3111 0.055 Uiso calc R 1 . . H
  H8B 0.1500 0.7736 0.2799 0.055 Uiso calc R 1 . . H
  H8C 0.3144 0.7547 0.3178 0.055 Uiso calc R 1 . . H
  N2 0.2560(4) 0.2288(2) 0.52346(11) 0.0203(7) Uani d . 1 . . N
  C9 0.2444(6) 0.2956(3) 0.47963(14) 0.0308(10) Uani d . 1 . . C
  H9A 0.1572 0.2658 0.4558 0.037 Uiso calc R 1 . . H
  H9B 0.3621 0.2959 0.4653 0.037 Uiso calc R 1 . . H
  C10 0.1900(7) 0.4045(3) 0.48891(16) 0.0456(13) Uani d . 1 . . C
  H10A 0.0693 0.4057 0.5006 0.068 Uiso calc R 1 . . H
  H10B 0.1921 0.4432 0.4591 0.068 Uiso calc R 1 . . H
  H10C 0.2737 0.4345 0.5130 0.068 Uiso calc R 1 . . H
  C11 0.3741(5) 0.2764(3) 0.56354(14) 0.0242(9) Uani d . 1 . . C
  H11A 0.3135 0.3375 0.5750 0.029 Uiso calc R 1 . . H
  H11B 0.3856 0.2283 0.5906 0.029 Uiso calc R 1 . . H
  C12 0.5603(5) 0.3059(3) 0.54972(15) 0.0381(11) Uani d . 1 . . C
  H12A 0.6227 0.2460 0.5387 0.057 Uiso calc R 1 . . H
  H12B 0.6270 0.3346 0.5776 0.057 Uiso calc R 1 . . H
  H12C 0.5512 0.3561 0.5240 0.057 Uiso calc R 1 . . H
  C13 0.0702(5) 0.2142(3) 0.54106(14) 0.0266(10) Uani d . 1 . . C
  H13A 0.0243 0.2807 0.5508 0.032 Uiso calc R 1 . . H
  H13B -0.0087 0.1897 0.5140 0.032 Uiso calc R 1 . . H
  C14 0.0568(5) 0.1419(3) 0.58253(15) 0.0348(11) Uani d . 1 . . C
  H14A 0.0941 0.0744 0.5728 0.052 Uiso calc R 1 . . H
  H14B -0.0669 0.1393 0.5920 0.052 Uiso calc R 1 . . H
  H14C 0.1344 0.1650 0.6097 0.052 Uiso calc R 1 . . H
  C15 0.3371(5) 0.1288(3) 0.51008(14) 0.0248(10) Uani d . 1 . . C
  H15A 0.4575 0.1415 0.4986 0.030 Uiso calc R 1 . . H
  H15B 0.3519 0.0867 0.5393 0.030 Uiso calc R 1 . . H
  C16 0.2310(5) 0.0699(3) 0.47231(15) 0.0319(11) Uani d . 1 . . C
  H16A 0.1135 0.0537 0.4839 0.048 Uiso calc R 1 . . H
  H16B 0.2942 0.0073 0.4654 0.048 Uiso calc R 1 . . H
  H16C 0.2162 0.1104 0.4430 0.048 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
  Mo 0.02160(19) 0.02293(19) 0.01668(19) -0.00241(15) -0.00021(14)
  -0.00022(15)
  Cu1 0.0290(3) 0.0268(3) 0.0252(3) -0.0060(2) 0.0006(2) -0.0031(2)
  Cu2 0.0291(3) 0.0247(3) 0.0234(3) -0.0047(2) 0.0021(2) -0.0003(2)
  S1 0.0365(7) 0.0428(7) 0.0236(6) -0.0131(5) -0.0090(5) 0.0048(5)
  S2 0.0290(6) 0.0254(5) 0.0206(6) -0.0015(4) -0.0015(5) 0.0016(4)
  S3 0.0274(6) 0.0299(6) 0.0272(6) -0.0040(5) 0.0071(5) -0.0065(5)
  S4 0.0281(6) 0.0252(5) 0.0364(7) 0.0019(5) 0.0084(5) 0.0016(5)
  Cl1 0.0466(7) 0.0293(6) 0.0325(7) -0.0120(5) -0.0047(5) -0.0035(5)
  Cl2 0.0337(6) 0.0251(5) 0.0324(6) -0.0043(4) 0.0096(5) -0.0036(4)
  N1 0.0177(17) 0.0218(17) 0.0180(18) -0.0014(14) 0.0004(14) 0.0027(14)
  C1 0.029(2) 0.022(2) 0.030(3) -0.0007(18) 0.008(2) 0.0035(18)
  C2 0.049(3) 0.032(2) 0.036(3) -0.014(2) 0.005(2) -0.003(2)
  C3 0.036(3) 0.033(2) 0.026(3) -0.006(2) 0.014(2) -0.001(2)
  C4 0.048(3) 0.033(3) 0.073(4) 0.008(2) 0.032(3) 0.000(3)
  C5 0.025(2) 0.040(3) 0.029(3) -0.007(2) -0.007(2) -0.002(2)
  C6 0.031(3) 0.056(3) 0.047(3) -0.015(2) -0.002(2) -0.002(3)
  C7 0.027(2) 0.020(2) 0.026(2) 0.0002(18) -0.0044(19) 0.0055(18)
  C8 0.032(3) 0.025(2) 0.054(3) -0.001(2) 0.007(2) -0.006(2)
  N2 0.0197(18) 0.0241(17) 0.0169(18) -0.0005(14) 0.0006(14) -0.0021(14)
  C9 0.044(3) 0.031(2) 0.017(2) 0.000(2) -0.004(2) 0.0032(19)
  C10 0.069(4) 0.034(3) 0.032(3) 0.005(2) -0.007(3) 0.008(2)
  C11 0.024(2) 0.026(2) 0.022(2) -0.0065(18) -0.0036(18) -0.0029(18)
  C12 0.030(3) 0.055(3) 0.029(3) -0.012(2) -0.002(2) -0.005(2)
  C13 0.018(2) 0.031(2) 0.031(3) -0.0010(18) 0.0067(19) -0.0123(19)
  C14 0.028(3) 0.038(3) 0.039(3) -0.010(2) 0.011(2) -0.010(2)
  C15 0.023(2) 0.025(2) 0.027(2) 0.0029(18) 0.0056(19) -0.0018(18)
  C16 0.034(3) 0.030(2) 0.032(3) 0.001(2) 0.003(2) -0.013(2)
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
  Mo Cu1 . 2.6178(6) no
  Mo Cu2 . 2.5969(6) no
  Mo S1 . 2.2102(11) yes
  Mo S2 . 2.2174(10) yes
  Mo S3 . 2.2162(11) yes
  Mo S4 . 2.2156(10) yes
  Cu1 S1 . 2.2165(12) yes
  Cu1 S2 . 2.2235(11) yes
  Cu1 Cl1 . 2.1656(11) yes
  Cu2 S3 . 2.2163(11) yes
  Cu2 S4 . 2.2169(11) yes
  Cu2 Cl2 . 2.1584(10) yes
  N1 C1 . 1.516(4) no
  N1 C3 . 1.525(5) no
  N1 C5 . 1.497(5) no
  N1 C7 . 1.504(4) no
  C1 H1A . 0.990 no
  C1 H1B . 0.990 no
  C1 C2 . 1.514(6) no
  C2 H2A . 0.980 no
  C2 H2B . 0.980 no
  C2 H2C . 0.980 no
  C3 H3A . 0.990 no
  C3 H3B . 0.990 no
  C3 C4 . 1.514(5) no
  C4 H4A . 0.980 no
  C4 H4B . 0.980 no
  C4 H4C . 0.980 no
  C5 H5A . 0.990 no
  C5 H5B . 0.990 no
  C5 C6 . 1.508(5) no
  C6 H6A . 0.980 no
  C6 H6B . 0.980 no
  C6 H6C . 0.980 no
  C7 H7A . 0.990 no
  C7 H7B . 0.990 no
  C7 C8 . 1.512(5) no
  C8 H8A . 0.980 no
  C8 H8B . 0.980 no
  C8 H8C . 0.980 no
  N2 C9 . 1.510(5) no
  N2 C11 . 1.526(5) no
  N2 C13 . 1.517(4) no
  N2 C15 . 1.515(4) no
  C9 H9A . 0.990 no
  C9 H9B . 0.990 no
  C9 C10 . 1.526(5) no
  C10 H10A . 0.980 no
  C10 H10B . 0.980 no
  C10 H10C . 0.980 no
  C11 H11A . 0.990 no
  C11 H11B . 0.990 no
  C11 C12 . 1.521(5) no
  C12 H12A . 0.980 no
  C12 H12B . 0.980 no
  C12 H12C . 0.980 no
  C13 H13A . 0.990 no
  C13 H13B . 0.990 no
  C13 C14 . 1.512(5) no
  C14 H14A . 0.980 no
  C14 H14B . 0.980 no
  C14 H14C . 0.980 no
  C15 H15A . 0.990 no
  C15 H15B . 0.990 no
  C15 C16 . 1.505(5) no
  C16 H16A . 0.980 no
  C16 H16B . 0.980 no
  C16 H16C . 0.980 no