#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/84/4118404.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_4118404
loop_
_publ_author_name
'Biao Zhou'
'Yuki Idobata'
'Akiko Kobayashi'
'HengBo Cui'
'Reizo Kato'
'Rina Takagi'
'Kazuya Miyagawa'
'Kazushi Kanoda'
'Hayao Kobayashi'
_publ_contact_author_address
;
Department of Chemistry
College of Humanities and Sciences
Nihon University
Sakurajosui 3-25-40
Setagaya-Ku, Tokyo 156-8550
JAPAN
;
_publ_contact_author_email       akoba@chs.nihon-u.ac.jp
_publ_contact_author_fax         +81-3-5317-9433
_publ_contact_author_name        'Akiko Kobayashi'
_publ_contact_author_phone       +81-3-5317-9680
_publ_section_title
;
 Single-Component Molecular Conductor [Cu(dmdt)2] with Three-Dimensionally
 Arranged Magnetic Moments Exhibiting a Coupled Electric and Magnetic
 Transition
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12724
_journal_page_last               12731
_journal_paper_doi               10.1021/ja3044757
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C16 H12 Cu S12 '
_chemical_formula_sum            'C16 H12 Cu S12'
_chemical_formula_weight         652.54
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.8420(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   24.2881(18)
_cell_length_b                   8.1785(7)
_cell_length_c                   11.3075(8)
_cell_measurement_temperature    90
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.2
_cell_volume                     2245.0(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.635
_diffrn_measured_fraction_theta_max 0.635
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.047
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7649
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    2.094
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_description       Bolck
_exptl_crystal_F_000             1316.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.25
_refine_diff_density_min         -3.10
_refine_ls_extinction_coef       85(3)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     139
_refine_ls_number_reflns         5262
_refine_ls_R_factor_gt           0.0535
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    6795.1800    8275.8800    0.0000
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0565
_reflns_number_gt                5232
_reflns_number_total             7649
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja3044757_si_001_05.cif
_cod_data_source_block           '__Cu-dmdt-090K'
_cod_original_cell_volume        2244.96(30)
_cod_original_formula_sum        'C16 H12 Cu S12 '
_cod_database_code               4118404
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,1/2+Z
5 1/2+X,1/2+Y,+Z
6 1/2-X,1/2+Y,1/2-Z
7 1/2-X,1/2-Y,-Z
8 1/2+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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu(1) Cu 0.0000 0.09795(6) 0.2500 0.01196(11) Uani 1.00 2 d S
S(1) S 0.04695(2) -0.04013(8) 0.10934(4) 0.01282(16) Uani 1.00 1 d .
S(2) S 0.07758(2) 0.22017(8) 0.32662(4) 0.01449(16) Uani 1.00 1 d .
S(3) S 0.16588(2) -0.02885(8) 0.05512(4) 0.01208(15) Uani 1.00 1 d .
S(4) S 0.19242(2) 0.20397(8) 0.24586(4) 0.01277(16) Uani 1.00 1 d .
S(5) S 0.29401(2) -0.01970(8) -0.02350(4) 0.01378(16) Uani 1.00 1 d .
S(6) S 0.31891(2) 0.21778(8) 0.16477(4) 0.01389(16) Uani 1.00 1 d .
C(1) C 0.11062(10) 0.0317(3) 0.13938(17) 0.0129(6) Uani 1.00 1 d .
C(2) C 0.12396(9) 0.1459(3) 0.23298(17) 0.0108(6) Uani 1.00 1 d .
C(3) C 0.21622(10) 0.0900(3) 0.12800(17) 0.0143(6) Uani 1.00 1 d .
C(4) C 0.26944(10) 0.0964(3) 0.09255(17) 0.0135(6) Uani 1.00 1 d .
C(5) C 0.36266(10) 0.0464(3) -0.00744(17) 0.0111(6) Uani 1.00 1 d .
C(6) C 0.37421(10) 0.1543(3) 0.07944(17) 0.0144(7) Uani 1.00 1 d .
C(7) C 0.40263(10) -0.0259(3) -0.09217(19) 0.0186(7) Uani 1.00 1 d .
C(8) C 0.42830(10) 0.2306(3) 0.11216(18) 0.0185(7) Uani 1.00 1 d .
H(1) H 0.4186 -0.1235 -0.0578 0.023 Uiso 1.00 1 c R
H(2) H 0.4313 0.0517 -0.1075 0.023 Uiso 1.00 1 c R
H(3) H 0.3832 -0.0529 -0.1656 0.023 Uiso 1.00 1 c R
H(4) H 0.4324 0.3291 0.0665 0.023 Uiso 1.00 1 c R
H(5) H 0.4577 0.1561 0.0955 0.023 Uiso 1.00 1 c R
H(6) H 0.4295 0.2570 0.1955 0.023 Uiso 1.00 1 c R
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 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, 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
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S(1) Cu(1) S(1) 120.77(3) yes . 2_555
S(1) Cu(1) S(2) 93.231(18) yes . .
S(1) Cu(1) S(2) 112.153(17) yes . 2_555
S(1) Cu(1) S(2) 112.153(17) yes 2_555 .
S(1) Cu(1) S(2) 93.231(18) yes 2_555 2_555
S(2) Cu(1) S(2) 127.98(3) yes . 2_555
Cu(1) S(1) C(1) 99.39(8) yes . .
Cu(1) S(2) C(2) 99.45(7) yes . .
C(1) S(3) C(3) 97.10(11) yes . .
C(2) S(4) C(3) 97.49(11) yes . .
C(4) S(5) C(5) 95.82(11) yes . .
C(4) S(6) C(6) 95.87(11) yes . .
S(1) C(1) S(3) 120.69(13) yes . .
S(1) C(1) C(2) 124.03(17) yes . .
S(3) C(1) C(2) 115.28(17) yes . .
S(2) C(2) S(4) 120.54(13) yes . .
S(2) C(2) C(1) 123.83(17) yes . .
S(4) C(2) C(1) 115.63(16) yes . .
S(3) C(3) S(4) 114.48(13) yes . .
S(3) C(3) C(4) 122.49(17) yes . .
S(4) C(3) C(4) 122.99(18) yes . .
S(5) C(4) S(6) 114.60(13) yes . .
S(5) C(4) C(3) 123.40(18) yes . .
S(6) C(4) C(3) 121.95(17) yes . .
S(5) C(5) C(6) 116.93(18) yes . .
S(5) C(5) C(7) 116.25(16) yes . .
C(6) C(5) C(7) 126.8(2) yes . .
S(6) C(6) C(5) 116.75(18) yes . .
S(6) C(6) C(8) 115.05(16) yes . .
C(5) C(6) C(8) 128.2(2) yes . .
C(5) C(7) H(1) 109.2 no . .
C(5) C(7) H(2) 109.9 no . .
C(5) C(7) H(3) 109.2 no . .
H(1) C(7) H(2) 109.5 no . .
H(1) C(7) H(3) 109.6 no . .
H(2) C(7) H(3) 109.4 no . .
C(6) C(8) H(4) 108.8 no . .
C(6) C(8) H(5) 109.9 no . .
C(6) C(8) H(6) 109.6 no . .
H(4) C(8) H(5) 109.5 no . .
H(4) C(8) H(6) 109.6 no . .
H(5) C(8) H(6) 109.4 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cu(1) S(1) 2.2852(5) yes .
Cu(1) S(1) 2.2852(5) yes 2_555
Cu(1) S(2) 2.2793(5) yes .
Cu(1) S(2) 2.2793(5) yes 2_555
S(1) C(1) 1.679(2) yes .
S(2) C(2) 1.684(2) yes .
S(3) C(1) 1.743(2) yes .
S(3) C(3) 1.747(2) yes .
S(4) C(2) 1.731(2) yes .
S(4) C(3) 1.740(2) yes .
S(5) C(4) 1.741(2) yes .
S(5) C(5) 1.757(2) yes .
S(6) C(4) 1.742(2) yes .
S(6) C(6) 1.757(2) yes .
C(1) C(2) 1.440(3) yes .
C(3) C(4) 1.367(3) yes .
C(5) C(6) 1.344(3) yes .
C(5) C(7) 1.507(3) yes .
C(6) C(8) 1.490(3) yes .
C(7) H(1) 0.964 no .
C(7) H(2) 0.963 no .
C(7) H(3) 0.966 no .
C(8) H(4) 0.964 no .
C(8) H(5) 0.962 no .
C(8) H(6) 0.966 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
S(1) S(1) 3.3740(6) 3_555
S(1) C(8) 3.439(2) 5_445
S(3) S(6) 3.5847(7) 7_555
S(3) C(6) 3.543(2) 7_555
S(6) S(3) 3.5847(7) 7_555
C(1) C(6) 3.593(3) 7_555
C(1) C(8) 3.548(3) 7_555
C(2) C(7) 3.542(3) 7_555
C(4) C(4) 3.385(3) 7_555
C(6) S(3) 3.543(2) 7_555
C(6) C(1) 3.593(3) 7_555
C(7) C(2) 3.542(3) 7_555
C(8) S(1) 3.439(2) 5_555
C(8) C(1) 3.548(3) 7_555
Cu(1) H(4) 3.408 5_445
Cu(1) H(4) 3.408 6_545
Cu(1) H(6) 3.319 5_445
Cu(1) H(6) 3.319 6_545
S(1) H(1) 2.939 7_545
S(1) H(4) 3.005 5_445
S(1) H(4) 2.692 7_555
S(1) H(5) 3.297 5_445
S(1) H(6) 3.466 5_445
S(1) H(6) 2.805 6_545
S(2) H(1) 2.909 6_555
S(2) H(2) 3.104 7_555
S(2) H(3) 3.426 7_555
S(2) H(4) 3.430 6_545
S(3) H(1) 3.507 7_545
S(3) H(4) 3.170 7_555
S(4) H(3) 3.498 7_555
S(6) H(3) 2.784 4_555
C(1) H(1) 3.529 7_545
C(1) H(2) 3.571 7_555
C(1) H(4) 2.766 7_555
C(1) H(6) 3.099 6_545
C(2) H(2) 3.133 7_555
C(2) H(3) 3.418 7_555
C(2) H(6) 3.539 6_545
C(6) H(3) 3.002 4_555
C(7) H(5) 3.556 3_655
C(7) H(6) 3.141 4_554
C(8) H(3) 3.131 4_555
H(1) S(1) 2.939 7_545
H(1) S(2) 2.909 6_545
H(1) S(3) 3.507 7_545
H(1) C(1) 3.529 7_545
H(1) H(5) 3.059 3_655
H(1) H(6) 3.015 4_554
H(2) S(2) 3.104 7_555
H(2) C(1) 3.571 7_555
H(2) C(2) 3.133 7_555
H(2) H(5) 3.185 3_655
H(2) H(6) 3.367 4_554
H(3) S(2) 3.426 7_555
H(3) S(4) 3.498 7_555
H(3) S(6) 2.784 4_554
H(3) C(2) 3.418 7_555
H(3) C(6) 3.002 4_554
H(3) C(8) 3.131 4_554
H(3) H(5) 3.406 4_554
H(3) H(6) 2.575 4_554
H(4) Cu(1) 3.408 5_555
H(4) S(1) 3.005 5_555
H(4) S(1) 2.692 7_555
H(4) S(2) 3.430 6_555
H(4) S(3) 3.170 7_555
H(4) C(1) 2.766 7_555
H(5) S(1) 3.297 5_555
H(5) C(7) 3.556 3_655
H(5) H(1) 3.059 3_655
H(5) H(2) 3.185 3_655
H(5) H(3) 3.406 4_555
H(6) Cu(1) 3.319 5_555
H(6) S(1) 3.466 5_555
H(6) S(1) 2.805 6_555
H(6) C(1) 3.099 6_555
H(6) C(2) 3.539 6_555
H(6) C(7) 3.141 4_555
H(6) H(1) 3.015 4_555
H(6) H(2) 3.367 4_555
H(6) H(3) 2.575 4_555
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_3
_geom_torsion_site_symmetry_4
S(1) Cu(1) S(1) C(1) -120.15(8) . 2_555 2_555
S(1) Cu(1) S(1) C(1) -120.15(8) 2_555 . .
S(1) Cu(1) S(2) C(2) 2.32(8) . . .
S(2) Cu(1) S(1) C(1) -1.91(8) . . .
S(1) Cu(1) S(2) C(2) 127.50(8) . 2_555 2_555
S(2) Cu(1) S(1) C(1) 131.60(8) 2_555 . .
S(1) Cu(1) S(2) C(2) 127.50(8) 2_555 . .
S(2) Cu(1) S(1) C(1) 131.60(8) . 2_555 2_555
S(1) Cu(1) S(2) C(2) 2.32(8) 2_555 2_555 2_555
S(2) Cu(1) S(1) C(1) -1.91(8) 2_555 2_555 2_555
S(2) Cu(1) S(2) C(2) -119.23(8) . 2_555 2_555
S(2) Cu(1) S(2) C(2) -119.23(8) 2_555 . .
Cu(1) S(1) C(1) S(3) -178.47(12) . . .
Cu(1) S(1) C(1) C(2) 1.0(2) . . .
Cu(1) S(2) C(2) S(4) 178.00(12) . . .
Cu(1) S(2) C(2) C(1) -2.5(2) . . .
C(1) S(3) C(3) S(4) 1.55(15) . . .
C(1) S(3) C(3) C(4) -176.4(2) . . .
C(3) S(3) C(1) S(1) 178.50(15) . . .
C(3) S(3) C(1) C(2) -1.02(19) . . .
C(2) S(4) C(3) S(3) -1.48(15) . . .
C(2) S(4) C(3) C(4) 176.5(2) . . .
C(3) S(4) C(2) S(2) -179.66(15) . . .
C(3) S(4) C(2) C(1) 0.8(2) . . .
C(4) S(5) C(5) C(6) -0.06(16) . . .
C(4) S(5) C(5) C(7) 179.26(18) . . .
C(5) S(5) C(4) S(6) 0.93(15) . . .
C(5) S(5) C(4) C(3) -176.9(2) . . .
C(4) S(6) C(6) C(5) 1.3(2) . . .
C(4) S(6) C(6) C(8) -179.74(19) . . .
C(6) S(6) C(4) S(5) -1.27(15) . . .
C(6) S(6) C(4) C(3) 176.5(2) . . .
S(1) C(1) C(2) S(2) 1.1(3) . . .
S(1) C(1) C(2) S(4) -179.34(13) . . .
S(3) C(1) C(2) S(2) -179.38(13) . . .
S(3) C(1) C(2) S(4) 0.2(2) . . .
S(3) C(3) C(4) S(5) -3.4(3) . . .
S(3) C(3) C(4) S(6) 179.03(13) . . .
S(4) C(3) C(4) S(5) 178.83(13) . . .
S(4) C(3) C(4) S(6) 1.2(3) . . .
S(5) C(5) C(6) S(6) -0.8(2) . . .
S(5) C(5) C(6) C(8) -179.7(2) . . .
C(7) C(5) C(6) S(6) 179.93(16) . . .
C(7) C(5) C(6) C(8) 1.1(4) . . .
