#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/23/4312391.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_4312391
loop_
_publ_author_name
'Ryo Kanehama'
'Masamichi Umemiya'
'Fumiyasu Iwahori'
'Hitoshi Miyasaka'
'Ken-ichi Sugiura'
'Masahiro Yamashita'
'Yasukata Yokochi'
'Hiroshi Ito'
'Shin-ichi Kuroda'
'Hideo Kishida'
'Hiroshi Okamoto'
_publ_section_title
;
 Novel ET-Coordinated Copper(I) Complexes: Syntheses, Structures, and
 Physical Properties (ET = BEDT-TTF =
 Bis(ethylenedithio)tetrathiafulvalene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7173
_journal_page_last               7181
_journal_paper_doi               10.1021/ic0344362
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C10 H8 Br2 Cu S8 '
_chemical_formula_sum            'C10 H8 Br2 Cu S8'
_chemical_formula_weight         608.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.75(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.67(2)
_cell_length_b                   7.407(9)
_cell_length_c                   18.50(2)
_cell_measurement_reflns_used    5517
_cell_measurement_temperature    96.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     1734(4)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 27.93
_diffrn_measured_fraction_theta_full 0.9937
_diffrn_measured_fraction_theta_max 0.9937
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.070
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48487
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    6.833
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.58
_refine_diff_density_min         -2.24
_refine_ls_abs_structure_Flack   0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2336
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²) + (0.06100(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2303
_reflns_number_gt                2336
_reflns_number_total             3934
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic0344362si20030708_063103.cif
_cod_data_source_block           '_030206'
_cod_original_cell_volume        1733.7(3)
_cod_original_formula_sum        'C10 H8 Br2 Cu S8 '
_cod_database_code               4312391
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br(1) Br -0.1461(1) 0.1252(2) 1.00953(9) 0.0164(4) Uani 1.00 d . . .
Br(2) Br 0.0456(1) 0.2348(3) 0.83166(9) 0.0217(5) Uani 1.00 d . . .
Cu(1) Cu 0.0281(2) 0.1390(3) 0.9548(1) 0.0180(5) Uani 1.00 d . . .
S(1) S 0.1047(4) 0.3855(6) 1.0214(2) 0.018(1) Uani 1.00 d . . .
S(2) S 0.2998(4) 0.2200(7) 1.1462(2) 0.020(1) Uani 1.00 d . . .
S(3) S 0.2806(3) 0.4139(7) 0.9237(2) 0.020(1) Uani 1.00 d . . .
S(4) S 0.4405(3) 0.2613(7) 1.0245(2) 0.018(1) Uani 1.00 d . . .
S(5) S 0.4505(4) 0.4264(6) 0.7989(2) 0.017(1) Uani 1.00 d . . .
S(6) S 0.6126(3) 0.2811(6) 0.9018(2) 0.015(1) Uani 1.00 d . . .
S(7) S 0.5886(4) 0.4109(7) 0.6724(2) 0.021(1) Uani 1.00 d . . .
S(8) S 0.7766(4) 0.2371(7) 0.7973(2) 0.021(1) Uani 1.00 d . . .
C(1) C 0.095(2) 0.351(2) 1.1168(9) 0.021(4) Uani 1.00 d . . .
C(2) C 0.157(1) 0.194(3) 1.1488(8) 0.017(3) Uani 1.00 d . . .
C(3) C 0.242(1) 0.359(3) 1.0093(9) 0.018(3) Uani 1.00 d . . .
C(4) C 0.314(1) 0.286(3) 1.0565(9) 0.021(4) Uani 1.00 d . . .
C(5) C 0.408(1) 0.354(3) 0.9405(9) 0.024(4) Uani 1.00 d . . .
C(6) C 0.484(1) 0.354(3) 0.8866(9) 0.017(3) Uani 1.00 d . . .
C(7) C 0.572(1) 0.367(3) 0.7628(8) 0.017(3) Uani 1.00 d . . .
C(8) C 0.646(1) 0.300(2) 0.8117(9) 0.013(3) Uani 1.00 d . . .
C(9) C 0.728(1) 0.475(2) 0.6804(8) 0.017(4) Uani 1.00 d . . .
C(10) C 0.799(2) 0.325(2) 0.7066(9) 0.020(4) Uani 1.00 d . . .
H(1) H 0.1191 0.4577 1.1408 0.0255 Uiso 1.00 calc . . .
H(2) H 0.0223 0.3325 1.1257 0.0255 Uiso 1.00 calc . . .
H(3) H 0.1367 0.0881 1.1224 0.0209 Uiso 1.00 calc . . .
H(4) H 0.1390 0.1803 1.1978 0.0209 Uiso 1.00 calc . . .
H(5) H 0.7496 0.5129 0.6342 0.0200 Uiso 1.00 calc . . .
H(6) H 0.7360 0.5731 0.7136 0.0200 Uiso 1.00 calc . . .
H(7) H 0.8696 0.3676 0.7064 0.0241 Uiso 1.00 calc . . .
H(8) H 0.7898 0.2282 0.6733 0.0241 Uiso 1.00 calc . . .
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
Br(1) 0.0115(8) 0.0178(9) 0.0203(9) 0.0014(8) 0.0059(6) 0.0018(8)
Br(2) 0.0148(9) 0.034(1) 0.0172(8) 0.0075(9) 0.0057(6) 0.0062(9)
Cu(1) 0.014(1) 0.023(1) 0.018(1) 0.000(1) 0.0045(8) 0.0036(10)
S(1) 0.012(2) 0.018(2) 0.025(2) 0.003(2) 0.006(2) 0.006(2)
S(2) 0.015(2) 0.027(3) 0.018(2) 0.005(2) 0.005(2) 0.001(2)
S(3) 0.007(2) 0.034(3) 0.018(2) 0.006(2) 0.001(2) 0.004(2)
S(4) 0.011(2) 0.031(3) 0.013(2) 0.002(2) 0.002(2) 0.002(2)
S(5) 0.013(2) 0.021(2) 0.017(2) 0.001(2) 0.001(2) 0.007(2)
S(6) 0.011(2) 0.020(2) 0.013(2) 0.001(2) 0.001(2) 0.003(2)
S(7) 0.017(2) 0.032(3) 0.015(2) -0.006(2) 0.001(2) 0.006(2)
S(8) 0.013(2) 0.026(3) 0.025(2) 0.003(2) 0.005(2) 0.011(2)
C(1) 0.03(1) 0.013(9) 0.023(4) 0.001(7) 0.011(8) -0.012(7)
C(2) 0.016(3) 0.030(10) 0.006(8) 0.001(7) 0.006(6) 0.005(7)
C(3) 0.014(4) 0.022(10) 0.019(5) 0.001(8) 0.011(5) -0.009(7)
C(4) 0.012(5) 0.03(1) 0.018(5) -0.009(7) 0.008(5) -0.002(7)
C(5) 0.005(5) 0.05(1) 0.017(6) 0.002(8) -0.004(5) 0.014(8)
C(6) 0.008(5) 0.03(1) 0.015(5) -0.004(7) -0.002(5) 0.001(7)
C(7) 0.013(6) 0.024(10) 0.014(4) -0.007(7) 0.004(4) -0.004(7)
C(8) 0.011(5) 0.014(9) 0.014(4) -0.008(6) 0.005(5) -0.008(6)
C(9) 0.020(5) 0.021(9) 0.009(8) -0.010(6) -0.001(7) -0.005(7)
C(10) 0.03(1) 0.018(9) 0.014(6) -0.003(7) -0.005(7) -0.014(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Br Br -0.290 2.459
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cu Cu 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
? ? ? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
? ? ? ? ? ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
