#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008140.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_2008140
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  165
_journal_page_last  167
_publ_section_title
;
\m-[1,1'-(1,2-Ethanediyl)bis(1H-1,2,4-triazole)]-N^4^:N^4^'-bis{[1,1,1-
trifluoro-3-(2-thenoyl)acetonato-O,O']copper(II)}
;
loop_
_publ_author_name
  'Baolong Li'
  'Jianzhong Zou'
  'Chunying Duan'
  'Yongjiang Liu'
  'Xianwen Wei'
  'Zheng Xu'
_chemical_formula_sum  'C38 H24 Cu2 F12 N6 O8 S4'
_chemical_formula_iupac  '[Cu2 (C8 H4 F3 O2 S)4 (C6 H8 N6)]'
_chemical_formula_weight  1175.95
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  9.310(2)
_cell_length_b  11.341(4)
_cell_length_c  11.887(3)
_cell_angle_alpha  102.01(2)
_cell_angle_beta  97.05(2)
_cell_angle_gamma  104.81(2)
_cell_volume  1166.2(5)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.674
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.038
_refine_ls_wR_factor_obs  0.109
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
  Cu1 -0.00208(4) 0.72292(3) 0.51819(3) 0.0456(2) Uani d . 1 . Cu
  S1 -0.36029(14) 0.33996(10) 0.31493(13) 0.0909(4) Uani d . 1 . S
  S2 -0.30709(12) 0.48512(9) 0.72160(10) 0.0742(3) Uani d . 1 . S
  O1 0.1001(2) 0.7821(2) 0.3987(2) 0.0551(5) Uani d . 1 . O
  O2 -0.1161(2) 0.5636(2) 0.4097(2) 0.0555(5) Uani d . 1 . O
  O3 0.1296(2) 0.8692(2) 0.6366(2) 0.0549(5) Uani d . 1 . O
  O4 -0.0840(2) 0.6442(2) 0.6353(2) 0.0521(5) Uani d . 1 . O
  N1 -0.2044(3) 0.8015(2) 0.4961(3) 0.0546(6) Uani d . 1 . N
  N2 -0.4502(3) 0.7820(3) 0.4528(4) 0.0922(13) Uani d . 1 . N
  N3 -0.3682(3) 0.9039(2) 0.4736(3) 0.0554(7) Uani d . 1 . N
  C1 0.1506(4) 0.7999(4) 0.2144(3) 0.0737(10) Uani d D 1 . C
  C2 0.0614(3) 0.7253(3) 0.2904(3) 0.0539(8) Uani d . 1 . C
  C3 -0.0436(4) 0.6122(3) 0.2370(3) 0.0610(8) Uani d . 1 . C
  H3A -0.0595(4) 0.5843(3) 0.1559(3) 0.073 Uiso calc R 1 . H
  C4 -0.1295(4) 0.5351(3) 0.3001(3) 0.0533(8) Uani d . 1 . C
  C5 -0.2424(4) 0.4173(3) 0.2378(3) 0.0625(9) Uani d . 1 . C
  C6 -0.2761(5) 0.3528(3) 0.1175(3) 0.0735(11) Uani d . 1 . C
  H6A -0.2254(5) 0.3792(3) 0.0604(3) 0.088 Uiso calc R 1 . H
  C7 -0.3974(7) 0.2436(5) 0.0978(6) 0.117(2) Uani d . 1 . C
  H7A -0.4357(7) 0.1880(5) 0.0245(6) 0.140 Uiso calc R 1 . H
  C8 -0.4529(6) 0.2261(4) 0.1926(6) 0.112(2) Uani d . 1 . C
  H8A -0.5343(6) 0.1582(4) 0.1919(6) 0.134 Uiso calc R 1 . H
  C9 0.2161(4) 1.0210(3) 0.8148(3) 0.0751(11) Uani d D 1 . C
  C10 0.1106(4) 0.8923(3) 0.7426(3) 0.0537(8) Uani d . 1 . C
  C11 0.0133(4) 0.8227(3) 0.7965(3) 0.0596(8) Uani d . 1 . C
  H11A 0.0094(4) 0.8567(3) 0.8739(3) 0.072 Uiso calc R 1 . H
  C12 -0.0828(3) 0.7000(3) 0.7393(3) 0.0496(7) Uani d . 1 . C
  C13 -0.1884(4) 0.6290(3) 0.8003(3) 0.0549(8) Uani d . 1 . C
  C14 -0.2136(5) 0.6594(4) 0.9151(3) 0.0704(10) Uani d . 1 . C
  H14A -0.1606(5) 0.7329(4) 0.9716(3) 0.084 Uiso calc R 1 . H
  C15 -0.3299(6) 0.5634(5) 0.9322(5) 0.0954(14) Uani d . 1 . C
  H15A -0.3632(6) 0.5668(5) 1.0031(5) 0.115 Uiso calc R 1 . H
  C16 -0.3897(5) 0.4659(5) 0.8387(5) 0.0911(14) Uani d . 1 . C
  H16A -0.4678(5) 0.3955(5) 0.8380(5) 0.109 Uiso calc R 1 . H
  C17 -0.2238(3) 0.9126(3) 0.4980(3) 0.0520(8) Uani d . 1 . C
  H17A -0.1459(3) 0.9874(3) 0.5145(3) 0.062 Uiso calc R 1 . H
  C18 -0.3460(4) 0.7259(3) 0.4672(5) 0.0857(14) Uani d . 1 . C
  H18A -0.3687(4) 0.6393(3) 0.4579(5) 0.103 Uiso calc R 1 . H
  C19 -0.4409(3) 1.0013(3) 0.4632(4) 0.0603(9) Uani d . 1 . C
  H19A -0.4864(3) 0.9885(3) 0.3821(4) 0.072 Uiso calc R 1 . H
  H19B -0.3657(3) 1.0831(3) 0.4876(4) 0.072 Uiso calc R 1 . H
  F1 0.2897(11) 0.7925(18) 0.2226(18) 0.094(4) Uani d PD 0.50 1 F
  F2 0.0955(19) 0.7704(14) 0.1012(7) 0.110(4) Uani d PD 0.50 1 F
  F3 0.1679(18) 0.9226(6) 0.2520(10) 0.102(4) Uani d PD 0.50 1 F
  F4 0.3607(12) 1.0296(18) 0.824(2) 0.111(6) Uani d PD 0.50 1 F
  F5 0.193(3) 1.055(2) 0.9227(9) 0.129(6) Uani d PD 0.50 1 F
  F6 0.193(2) 1.1091(14) 0.7630(18) 0.105(5) Uani d PD 0.50 1 F
  F4' 0.3567(9) 1.0331(18) 0.798(2) 0.096(4) Uani d PD 0.50 2 F
  F5' 0.219(2) 1.0343(18) 0.9278(7) 0.120(6) Uani d PD 0.50 2 F
  F6' 0.182(2) 1.1196(14) 0.7880(18) 0.113(6) Uani d PD 0.50 2 F
  F1' 0.2959(10) 0.8229(19) 0.2491(19) 0.103(5) Uani d PD 0.50 2 F
  F2' 0.122(2) 0.7308(14) 0.1061(7) 0.129(6) Uani d PD 0.50 2 F
  F3' 0.125(2) 0.9074(10) 0.2129(12) 0.149(7) Uani d PD 0.50 2 F
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
  Cu1 0.0421(2) 0.0405(2) 0.0491(2) 0.00966(15) 0.0097(2) 0.00209(15)
  S1 0.0786(7) 0.0574(6) 0.1254(10) 0.0070(5) 0.0159(7) 0.0160(6)
  S2 0.0648(6) 0.0658(6) 0.0849(7) 0.0040(5) 0.0175(5) 0.0200(5)
  O1 0.0476(12) 0.0529(12) 0.0572(13) 0.0078(10) 0.0139(10) 0.0029(10)
  O2 0.0567(13) 0.0424(11) 0.0594(14) 0.0100(10) 0.0139(10) -0.0010(9)
  O3 0.0485(12) 0.0456(11) 0.0593(13) 0.0042(9) 0.0073(10) 0.0021(9)
  O4 0.0538(13) 0.0447(11) 0.0524(12) 0.0092(10) 0.0101(10) 0.0065(9)
  N1 0.0408(14) 0.0441(14) 0.079(2) 0.0155(11) 0.0108(12) 0.0119(12)
  N2 0.039(2) 0.046(2) 0.183(4) 0.0093(13) 0.007(2) 0.020(2)
  N3 0.0346(13) 0.0399(13) 0.092(2) 0.0114(10) 0.0136(13) 0.0161(13)
  C1 0.067(2) 0.091(3) 0.059(2) 0.016(2) 0.021(2) 0.011(2)
  C2 0.042(2) 0.061(2) 0.058(2) 0.0183(15) 0.0118(14) 0.0077(15)
  C3 0.054(2) 0.069(2) 0.052(2) 0.015(2) 0.0075(15) 0.002(2)
  C4 0.048(2) 0.047(2) 0.059(2) 0.0229(14) 0.0024(14) -0.0053(14)
  C5 0.056(2) 0.046(2) 0.078(2) 0.019(2) 0.001(2) 0.002(2)
  C6 0.083(3) 0.054(2) 0.065(2) 0.018(2) -0.013(2) -0.009(2)
  C7 0.122(5) 0.072(3) 0.117(4) 0.020(3) -0.039(4) -0.016(3)
  C8 0.076(3) 0.054(2) 0.174(6) -0.001(2) -0.019(4) 0.008(3)
  C9 0.075(3) 0.059(2) 0.069(3) 0.005(2) 0.004(2) -0.009(2)
  C10 0.047(2) 0.046(2) 0.059(2) 0.0123(14) 0.0007(14) 0.0012(14)
  C11 0.062(2) 0.058(2) 0.051(2) 0.015(2) 0.009(2) 0.0008(14)
  C12 0.048(2) 0.051(2) 0.051(2) 0.0213(14) 0.0041(13) 0.0108(13)
  C13 0.048(2) 0.058(2) 0.061(2) 0.0174(15) 0.0089(15) 0.0176(15)
  C14 0.074(2) 0.079(2) 0.063(2) 0.022(2) 0.025(2) 0.019(2)
  C15 0.109(4) 0.107(4) 0.088(3) 0.033(3) 0.052(3) 0.039(3)
  C16 0.073(3) 0.090(3) 0.119(4) 0.014(2) 0.040(3) 0.043(3)
  C17 0.0310(14) 0.044(2) 0.080(2) 0.0090(12) 0.0120(14) 0.0141(14)
  C18 0.047(2) 0.039(2) 0.166(4) 0.012(2) 0.007(2) 0.022(2)
  C19 0.037(2) 0.047(2) 0.100(3) 0.0155(13) 0.014(2) 0.022(2)
  F1 0.070(6) 0.104(8) 0.123(11) 0.030(6) 0.044(5) 0.043(7)
  F2 0.103(6) 0.134(8) 0.066(5) -0.016(6) -0.003(4) 0.038(4)
  F3 0.169(10) 0.062(4) 0.087(5) 0.031(4) 0.050(5) 0.036(3)
  F4 0.078(7) 0.080(7) 0.132(13) 0.009(5) -0.023(5) -0.025(6)
  F5 0.185(13) 0.075(5) 0.086(8) 0.003(6) 0.037(7) -0.029(5)
  F6 0.161(11) 0.039(5) 0.102(6) 0.020(5) 0.022(5) 0.003(5)
  F4' 0.052(5) 0.092(7) 0.097(6) -0.023(5) 0.003(4) -0.015(4)
  F5' 0.139(8) 0.094(10) 0.061(6) -0.043(8) 0.001(5) -0.021(4)
  F6' 0.108(7) 0.049(5) 0.154(14) 0.025(4) -0.009(7) -0.020(5)
  F1' 0.052(5) 0.128(11) 0.106(7) -0.012(4) 0.020(4) 0.025(6)
  F2' 0.139(10) 0.158(11) 0.067(5) -0.006(7) 0.048(5) 0.022(5)
  F3' 0.178(12) 0.192(12) 0.178(15) 0.122(10) 0.107(11) 0.140(11)
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
  Cu1 O4 . 1.936(2) yes
  Cu1 O2 . 1.941(2) yes
  Cu1 O1 . 1.943(2) yes
  Cu1 O3 . 1.950(2) yes
  Cu1 N1 . 2.290(3) yes
  S1 C8 . 1.694(6) ?
  S1 C5 . 1.704(4) ?
  S2 C16 . 1.698(5) ?
  S2 C13 . 1.717(3) ?
  O1 C2 . 1.274(4) ?
  O2 C4 . 1.257(4) ?
  O3 C10 . 1.276(4) ?
  O4 C12 . 1.263(4) ?
  N1 C17 . 1.315(4) ?
  N1 C18 . 1.334(4) ?
  N2 C18 . 1.302(5) ?
  N2 N3 . 1.352(4) ?
  N3 C17 . 1.314(4) ?
  N3 C19 . 1.454(4) yes
  C1 F3' . 1.304(8) ?
  C1 F1' . 1.307(8) ?
  C1 F1 . 1.312(8) ?
  C1 F2' . 1.316(8) ?
  C1 F2 . 1.320(8) ?
  C1 F3 . 1.330(7) ?
  C1 C2 . 1.538(5) ?
  C2 C3 . 1.369(5) ?
  C3 C4 . 1.425(5) ?
  C4 C5 . 1.456(4) ?
  C5 C6 . 1.420(5) ?
  C6 C7 . 1.401(7) ?
  C7 C8 . 1.326(8) ?
  C9 F4 . 1.313(9) ?
  C9 F5' . 1.316(8) ?
  C9 F4' . 1.323(8) ?
  C9 F5 . 1.321(9) ?
  C9 F6 . 1.324(8) ?
  C9 F6' . 1.326(9) ?
  C9 C10 . 1.539(4) ?
  C10 C11 . 1.357(5) ?
  C11 C12 . 1.421(5) ?
  C12 C13 . 1.467(5) ?
  C13 C14 . 1.400(5) ?
  C14 C15 . 1.394(6) ?
  C15 C16 . 1.337(7) ?
  C19 C19 2_476 1.486(7) yes
_cod_database_code 2008140