#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/84/4118405.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_4118405
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                 91.664(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   24.2980(19)
_cell_length_b                   8.1698(7)
_cell_length_c                   11.3283(8)
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.2
_cell_volume                     2247.8(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      120
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.641
_diffrn_measured_fraction_theta_max 0.641
_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  0.042
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7480
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_exptl_absorpt_coefficient_mu    2.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.928
_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         2.21
_refine_diff_density_min         -2.77
_refine_ls_extinction_coef       36(2)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     139
_refine_ls_number_reflns         5125
_refine_ls_R_factor_gt           0.0541
_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)
    40986.7000    56910.7000    19321.3000
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                5089
_reflns_number_total             7480
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja3044757_si_001_06.cif
_cod_data_source_block           '__Cu-dmdt-120K'
_cod_original_cell_volume        2247.83(31)
_cod_original_formula_sum        'C16 H12 Cu S12 '
_cod_database_code               4118405
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 0.09763(7) 0.2500 0.01902(14) Uani 1.00 2 d S
S(1) S 0.04686(3) -0.03965(10) 0.10957(5) 0.01946(18) Uani 1.00 1 d .
S(2) S 0.07763(3) 0.21969(10) 0.32675(5) 0.02150(19) Uani 1.00 1 d .
S(3) S 0.16581(3) -0.02885(10) 0.05501(5) 0.01862(18) Uani 1.00 1 d .
S(4) S 0.19234(3) 0.20346(10) 0.24567(5) 0.02025(19) Uani 1.00 1 d .
S(5) S 0.29408(3) -0.01980(10) -0.02332(5) 0.02058(19) Uani 1.00 1 d .
S(6) S 0.31892(3) 0.21639(11) 0.16486(5) 0.02090(19) Uani 1.00 1 d .
C(1) C 0.11082(12) 0.0309(4) 0.14015(19) 0.0186(7) Uani 1.00 1 d .
C(2) C 0.12424(12) 0.1451(4) 0.2321(2) 0.0192(8) Uani 1.00 1 d .
C(3) C 0.21649(12) 0.0894(4) 0.12728(19) 0.0197(7) Uani 1.00 1 d .
C(4) C 0.26958(13) 0.0956(4) 0.09339(19) 0.0218(7) Uani 1.00 1 d .
C(5) C 0.36256(12) 0.0446(4) -0.0074(2) 0.0193(7) Uani 1.00 1 d .
C(6) C 0.37439(13) 0.1547(4) 0.07927(19) 0.0195(8) Uani 1.00 1 d .
C(7) C 0.40218(14) -0.0273(4) -0.0918(2) 0.0272(8) Uani 1.00 1 d .
C(8) C 0.42866(13) 0.2273(4) 0.1128(2) 0.0270(9) Uani 1.00 1 d .
H(1) H 0.4182 -0.1249 -0.0575 0.033 Uiso 1.00 1 c R
H(2) H 0.4309 0.0503 -0.1071 0.033 Uiso 1.00 1 c R
H(3) H 0.3828 -0.0543 -0.1652 0.033 Uiso 1.00 1 c R
H(4) H 0.4328 0.3258 0.0671 0.033 Uiso 1.00 1 c R
H(5) H 0.4581 0.1527 0.0962 0.033 Uiso 1.00 1 c R
H(6) H 0.4299 0.2537 0.1961 0.033 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) 121.02(3) yes . 2_555
S(1) Cu(1) S(2) 93.26(2) yes . .
S(1) Cu(1) S(2) 111.91(2) yes . 2_555
S(1) Cu(1) S(2) 111.91(2) yes 2_555 .
S(1) Cu(1) S(2) 93.26(2) yes 2_555 2_555
S(2) Cu(1) S(2) 128.21(3) yes . 2_555
Cu(1) S(1) C(1) 99.48(9) yes . .
Cu(1) S(2) C(2) 99.31(10) yes . .
C(1) S(3) C(3) 97.29(13) yes . .
C(2) S(4) C(3) 97.28(13) yes . .
C(4) S(5) C(5) 95.97(14) yes . .
C(4) S(6) C(6) 96.31(14) yes . .
S(1) C(1) S(3) 120.57(16) yes . .
S(1) C(1) C(2) 124.3(2) yes . .
S(3) C(1) C(2) 115.1(2) yes . .
S(2) C(2) S(4) 120.07(16) yes . .
S(2) C(2) C(1) 123.6(2) yes . .
S(4) C(2) C(1) 116.3(2) yes . .
S(3) C(3) S(4) 113.95(16) yes . .
S(3) C(3) C(4) 123.4(2) yes . .
S(4) C(3) C(4) 122.7(2) yes . .
S(5) C(4) S(6) 114.53(17) yes . .
S(5) C(4) C(3) 122.9(2) yes . .
S(6) C(4) C(3) 122.6(2) yes . .
S(5) C(5) C(6) 117.1(2) yes . .
S(5) C(5) C(7) 116.3(2) yes . .
C(6) C(5) C(7) 126.6(2) yes . .
S(6) C(6) C(5) 116.1(2) yes . .
S(6) C(6) C(8) 115.7(2) yes . .
C(5) C(6) C(8) 128.2(2) yes . .
C(5) C(7) H(1) 109.0 no . .
C(5) C(7) H(2) 109.9 no . .
C(5) C(7) H(3) 109.4 no . .
H(1) C(7) H(2) 109.4 no . .
H(1) C(7) H(3) 109.7 no . .
H(2) C(7) H(3) 109.4 no . .
C(6) C(8) H(4) 107.5 no . .
C(6) C(8) H(5) 110.9 no . .
C(6) C(8) H(6) 109.9 no . .
H(4) C(8) H(5) 109.5 no . .
H(4) C(8) H(6) 109.7 no . .
H(5) C(8) H(6) 109.3 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) 2.2782(7) yes .
Cu(1) S(1) 2.2782(7) yes 2_555
Cu(1) S(2) 2.2832(7) yes .
Cu(1) S(2) 2.2832(7) yes 2_555
S(1) C(1) 1.684(3) yes .
S(2) C(2) 1.695(2) yes .
S(3) C(1) 1.740(2) yes .
S(3) C(3) 1.750(2) yes .
S(4) C(2) 1.725(3) yes .
S(4) C(3) 1.748(2) yes .
S(5) C(4) 1.743(2) yes .
S(5) C(5) 1.749(3) yes .
S(6) C(4) 1.735(3) yes .
S(6) C(6) 1.757(3) yes .
C(1) C(2) 1.429(3) yes .
C(3) C(4) 1.357(4) yes .
C(5) C(6) 1.356(3) yes .
C(5) C(7) 1.496(4) yes .
C(6) C(8) 1.485(4) yes .
C(7) H(1) 0.964 no .
C(7) H(2) 0.962 no .
C(7) H(3) 0.969 no .
C(8) H(4) 0.964 no .
C(8) H(5) 0.962 no .
C(8) H(6) 0.968 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) 3.3823(9) 3_555
S(1) C(8) 3.447(3) 5_445
S(3) S(6) 3.5933(10) 7_555
S(3) C(6) 3.539(3) 7_555
S(6) S(3) 3.5933(10) 7_555
C(1) C(6) 3.600(3) 7_555
C(1) C(8) 3.588(3) 7_555
C(2) C(7) 3.554(4) 7_555
C(4) C(4) 3.411(4) 7_555
C(6) S(3) 3.539(3) 7_555
C(6) C(1) 3.600(3) 7_555
C(7) C(2) 3.554(4) 7_555
C(8) S(1) 3.447(3) 5_555
C(8) C(1) 3.588(3) 7_555
Cu(1) H(4) 3.420 5_445
Cu(1) H(4) 3.420 6_545
Cu(1) H(6) 3.333 5_445
Cu(1) H(6) 3.333 6_545
S(1) H(1) 2.934 7_545
S(1) H(4) 3.008 5_445
S(1) H(4) 2.713 7_555
S(1) H(5) 3.312 5_445
S(1) H(6) 3.472 5_445
S(1) H(6) 2.818 6_545
S(2) H(1) 2.905 6_555
S(2) H(2) 3.120 7_555
S(2) H(3) 3.442 7_555
S(2) H(4) 3.447 6_545
S(3) H(1) 3.488 7_545
S(3) H(4) 3.196 7_555
S(4) H(3) 3.505 7_555
S(6) H(3) 2.774 4_555
C(1) H(1) 3.513 7_545
C(1) H(2) 3.584 7_555
C(1) H(4) 2.804 7_555
C(1) H(6) 3.107 6_545
C(2) H(2) 3.143 7_555
C(2) H(3) 3.431 7_555
C(2) H(6) 3.561 6_545
C(6) H(3) 3.010 4_555
C(7) H(5) 3.548 3_655
C(7) H(6) 3.121 4_554
C(8) H(3) 3.119 4_555
H(1) S(1) 2.934 7_545
H(1) S(2) 2.905 6_545
H(1) S(3) 3.488 7_545
H(1) C(1) 3.513 7_545
H(1) H(5) 3.060 3_655
H(1) H(6) 3.004 4_554
H(2) S(2) 3.120 7_555
H(2) C(1) 3.584 7_555
H(2) C(2) 3.143 7_555
H(2) H(5) 3.166 3_655
H(2) H(6) 3.337 4_554
H(3) S(2) 3.442 7_555
H(3) S(4) 3.505 7_555
H(3) S(6) 2.774 4_554
H(3) C(2) 3.431 7_555
H(3) C(6) 3.010 4_554
H(3) C(8) 3.119 4_554
H(3) H(5) 3.405 4_554
H(3) H(6) 2.557 4_554
H(4) Cu(1) 3.420 5_555
H(4) S(1) 3.008 5_555
H(4) S(1) 2.713 7_555
H(4) S(2) 3.447 6_555
H(4) S(3) 3.196 7_555
H(4) C(1) 2.804 7_555
H(5) S(1) 3.312 5_555
H(5) C(7) 3.548 3_655
H(5) H(1) 3.060 3_655
H(5) H(2) 3.166 3_655
H(5) H(3) 3.405 4_555
H(6) Cu(1) 3.333 5_555
H(6) S(1) 3.472 5_555
H(6) S(1) 2.818 6_555
H(6) C(1) 3.107 6_555
H(6) C(2) 3.561 6_555
H(6) C(7) 3.121 4_555
H(6) H(1) 3.004 4_555
H(6) H(2) 3.337 4_555
H(6) H(3) 2.557 4_555
H(6) H(6) 3.585 2_655
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) -119.56(10) . 2_555 2_555
S(1) Cu(1) S(1) C(1) -119.56(10) 2_555 . .
S(1) Cu(1) S(2) C(2) 2.38(10) . . .
S(2) Cu(1) S(1) C(1) -1.50(10) . . .
S(1) Cu(1) S(2) C(2) 127.78(10) . 2_555 2_555
S(2) Cu(1) S(1) C(1) 132.18(10) 2_555 . .
S(1) Cu(1) S(2) C(2) 127.78(10) 2_555 . .
S(2) Cu(1) S(1) C(1) 132.18(10) . 2_555 2_555
S(1) Cu(1) S(2) C(2) 2.38(10) 2_555 2_555 2_555
S(2) Cu(1) S(1) C(1) -1.50(10) 2_555 2_555 2_555
S(2) Cu(1) S(2) C(2) -118.99(10) . 2_555 2_555
S(2) Cu(1) S(2) C(2) -118.99(10) 2_555 . .
Cu(1) S(1) C(1) S(3) -177.91(15) . . .
Cu(1) S(1) C(1) C(2) -0.0(2) . . .
Cu(1) S(2) C(2) S(4) 178.07(15) . . .
Cu(1) S(2) C(2) C(1) -3.2(2) . . .
C(1) S(3) C(3) S(4) 1.18(18) . . .
C(1) S(3) C(3) C(4) -177.4(2) . . .
C(3) S(3) C(1) S(1) 177.83(18) . . .
C(3) S(3) C(1) C(2) -0.3(2) . . .
C(2) S(4) C(3) S(3) -1.53(19) . . .
C(2) S(4) C(3) C(4) 177.1(2) . . .
C(3) S(4) C(2) S(2) -179.79(18) . . .
C(3) S(4) C(2) C(1) 1.4(2) . . .
C(4) S(5) C(5) C(6) -1.2(2) . . .
C(4) S(5) C(5) C(7) 179.1(2) . . .
C(5) S(5) C(4) S(6) 1.48(19) . . .
C(5) S(5) C(4) C(3) -177.3(2) . . .
C(4) S(6) C(6) C(5) 0.5(2) . . .
C(4) S(6) C(6) C(8) -178.3(2) . . .
C(6) S(6) C(4) S(5) -1.28(19) . . .
C(6) S(6) C(4) C(3) 177.5(2) . . .
S(1) C(1) C(2) S(2) 2.4(3) . . .
S(1) C(1) C(2) S(4) -178.79(17) . . .
S(3) C(1) C(2) S(2) -179.56(16) . . .
S(3) C(1) C(2) S(4) -0.8(3) . . .
S(3) C(3) C(4) S(5) -2.4(3) . . .
S(3) C(3) C(4) S(6) 178.89(16) . . .
S(4) C(3) C(4) S(5) 179.16(16) . . .
S(4) C(3) C(4) S(6) 0.4(3) . . .
S(5) C(5) C(6) S(6) 0.5(3) . . .
S(5) C(5) C(6) C(8) 179.1(2) . . .
C(7) C(5) C(6) S(6) -179.9(2) . . .
C(7) C(5) C(6) C(8) -1.3(5) . . .
