#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/81/2008140.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008140
loop_
_publ_author_name
'Baolong Li'
'Jianzhong Zou'
'Chunying Duan'
'Yongjiang Liu'
'Xianwen Wei'
'Zheng Xu'
_publ_section_title
μ-[1,1'-(1,2-Ethanediyl)bis(1H-1,2,4-triazole)]-N⁴:N^4'^-bis{bis[1,1,1-trifluoro-3-(2-thenoyl)acetonato-O,O']copper(II)}
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              165
_journal_page_last               167
_journal_paper_doi               10.1107/S0108270198011846
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu2 (C8 H4 F3 O2 S)4 (C6 H8 N6)]'
_chemical_formula_sum            'C38 H24 Cu2 F12 N6 O8 S4'
_chemical_formula_weight         1175.95
_chemical_name_systematic
;
μ-[1,1'-(1,2-Ethanediyl)bis(1,2,4-1H-triazole)]-N⁴:N⁴'-bis{[1,1,1-
trifluoro-3-(2-thenoyl)acetonato-O,O']copper(II)}
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                102.01(2)
_cell_angle_beta                 97.05(2)
_cell_angle_gamma                104.81(2)
_cell_formula_units_Z            1
_cell_length_a                   9.310(2)
_cell_length_b                   11.341(4)
_cell_length_c                   11.887(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.32
_cell_measurement_theta_min      4.94
_cell_volume                     1166.1(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL(Siemens, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.035
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4885
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.78
_diffrn_standards_decay_%        3.42
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   '\y scans (North et al., 1968)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.458
_refine_ls_extinction_coef       0.0011(11)
_refine_ls_extinction_method     'SHELXTL (Siemens, 1995)'
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.022
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4061
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.035
_refine_ls_restrained_S_obs      1.020
_refine_ls_R_factor_all          0.051
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         '< 0.001'
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.08P)²+0.13P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.123
_refine_ls_wR_factor_obs         0.109
_reflns_number_observed          3307
_reflns_number_total             4065
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            da1029.cif
_cod_data_source_block           xz001
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.08P)^2^+0.13P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.08P)^2^+0.13P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1166.2(5)
_cod_database_code               2008140
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O4 Cu1 O2 . 84.24(9) yes
O4 Cu1 O1 . 170.40(9) yes
O2 Cu1 O1 . 92.39(9) yes
O4 Cu1 O3 . 92.29(9) yes
O2 Cu1 O3 . 171.81(9) yes
O1 Cu1 O3 . 89.84(9) yes
O4 Cu1 N1 . 89.88(10) yes
O2 Cu1 N1 . 91.17(10) yes
O1 Cu1 N1 . 99.19(10) yes
O3 Cu1 N1 . 96.24(10) yes
C8 S1 C5 . 91.4(3) ?
C16 S2 C13 . 91.0(2) ?
C2 O1 Cu1 . 123.0(2) ?
C4 O2 Cu1 . 127.5(2) ?
C10 O3 Cu1 . 121.9(2) ?
C12 O4 Cu1 . 125.9(2) ?
C17 N1 C18 . 102.3(3) ?
C17 N1 Cu1 . 136.1(2) ?
C18 N1 Cu1 . 121.4(2) ?
C18 N2 N3 . 102.4(3) ?
C17 N3 N2 . 109.2(3) ?
C17 N3 C19 . 129.6(3) ?
N2 N3 C19 . 121.1(3) ?
F3' C1 F1' . 107.4(10) ?
F3' C1 F2' . 108.6(9) ?
F1' C1 F2' . 105.1(10) ?
F1 C1 F2 . 105.6(10) ?
F1 C1 F3 . 103.8(9) ?
F2 C1 F3 . 105.8(8) ?
F3' C1 C2 . 115.0(8) ?
F1' C1 C2 . 110.6(11) ?
F1 C1 C2 . 112.0(11) ?
F2' C1 C2 . 109.7(8) ?
F2 C1 C2 . 117.7(8) ?
F3 C1 C2 . 111.0(7) ?
O1 C2 C3 . 129.4(3) ?
O1 C2 C1 . 111.9(3) ?
C3 C2 C1 . 118.8(3) ?
C2 C3 C4 . 122.9(3) ?
O2 C4 C3 . 123.6(3) ?
O2 C4 C5 . 116.2(3) ?
C3 C4 C5 . 120.2(3) ?
C6 C5 C4 . 130.4(4) ?
C6 C5 S1 . 111.3(3) ?
C4 C5 S1 . 118.3(3) ?
C7 C6 C5 . 109.7(4) ?
C8 C7 C6 . 114.4(5) ?
C7 C8 S1 . 113.1(4) ?
F5' C9 F4' . 106.7(10) ?
F4 C9 F5 . 106.0(11) ?
F4 C9 F6 . 106.9(10) ?
F5 C9 F6 . 106.2(10) ?
F5' C9 F6' . 107.1(10) ?
F4' C9 F6' . 105.3(10) ?
F4 C9 C10 . 114.2(9) ?
F5' C9 C10 . 111.8(8) ?
F4' C9 C10 . 110.6(9) ?
F5 C9 C10 . 114.4(10) ?
F6 C9 C10 . 108.7(9) ?
F6' C9 C10 . 114.7(9) ?
O3 C10 C11 . 129.9(3) ?
O3 C10 C9 . 111.7(3) ?
C11 C10 C9 . 118.3(3) ?
C10 C11 C12 . 122.6(3) ?
O4 C12 C11 . 123.8(3) ?
O4 C12 C13 . 115.4(3) ?
C11 C12 C13 . 120.8(3) ?
C14 C13 C12 . 130.8(3) ?
C14 C13 S2 . 111.8(3) ?
C12 C13 S2 . 117.4(2) ?
C15 C14 C13 . 110.0(4) ?
C16 C15 C14 . 114.8(4) ?
C15 C16 S2 . 112.4(3) ?
N3 C17 N1 . 110.8(3) ?
N2 C18 N1 . 115.3(3) ?
N3 C19 C19 2_476 110.7(3) yes
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
