#------------------------------------------------------------------------------
#$Date: 2019-09-23 11:17:32 +0300 (Mon, 23 Sep 2019) $
#$Revision: 218731 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/40/7234076.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_7234076
loop_
_publ_author_name
'Takaaki Hiramatsu'
'Yukihiro Yoshida'
'Gunzi Saito'
'Akihiro Otsuka'
'Hideki Yamochi'
'Mitsuhiko Maesato'
'Yasuhiro Shimizu'
'Hiroshi Ito'
'Hideo Kishida'
_publ_section_title
;
 Quantum spin liquid: design of a quantum spin liquid next to a
 superconducting state based on a dimer-type ET Mott insulator
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1378
_journal_page_last               1388
_journal_paper_doi               10.1039/C4TC01701C
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety
'(C10 H8 S8 +1)n,n(C10 H8 S8),n(C3 Cu2 N3 -1)'
_chemical_formula_sum            'C23 H16 Cu2 N3 S16'
_chemical_formula_weight         974.43
_chemical_name_common
;
bis(ethylenedithio)tetrathiafulvalene copper(I) cyanide
;
_chemical_name_systematic
;
catena(bis(bis(Ethylenedithio)tetrathiafulvalene) tris(μ2-cyano)-di-copper)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 114.5160(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.0598(18)
_cell_length_b                   8.5797(10)
_cell_length_c                   13.2802(15)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.75
_cell_volume                     1664.9(3)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 '
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17490
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  0.9553
_exptl_absorpt_correction_T_min  0.5099
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
APEX2 Software
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             978
_exptl_crystal_preparation       'Magnetic properties, electronic property'
_exptl_crystal_recrystallization_method electrocrystallization
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.307
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3612
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.307
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+8.7296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                3534
_reflns_number_total             3612
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000032.cif
_cod_data_source_block           PCOD1000032
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               7234076
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46187(6) 0.26295(12) 0.50849(8) 0.0201(2) Uani 1 1 d . . .
S2 S 0.36679(6) 0.02931(12) 0.33678(8) 0.0193(2) Uani 1 1 d . . .
S3 S 0.62756(7) 0.27182(12) 0.44114(8) 0.0197(2) Uani 1 1 d . . .
S4 S 0.54741(6) 0.02380(12) 0.27607(8) 0.0192(2) Uani 1 1 d . . .
S5 S 0.30820(7) 0.32456(13) 0.56654(10) 0.0264(2) Uani 1 1 d . . .
S6 S 0.19116(7) 0.05216(13) 0.35414(9) 0.0225(2) Uani 1 1 d . . .
S7 S 0.79862(7) 0.30085(13) 0.41432(9) 0.0250(2) Uani 1 1 d . . .
S8 S 0.70656(8) -0.00259(14) 0.21959(10) 0.0283(2) Uani 1 1 d . . .
C1 C 0.4635(3) 0.1435(5) 0.4030(3) 0.0178(7) Uani 1 1 d . . .
C2 C 0.5375(3) 0.1433(5) 0.3764(3) 0.0173(7) Uani 1 1 d . . .
C3 C 0.3487(3) 0.2212(5) 0.4830(3) 0.0185(8) Uani 1 1 d . . .
C4 C 0.3042(3) 0.1153(5) 0.4028(3) 0.0171(7) Uani 1 1 d . . .
C5 C 0.6933(2) 0.2050(5) 0.3728(3) 0.0172(7) Uani 1 1 d . . .
C6 C 0.6569(3) 0.0897(5) 0.2980(3) 0.0199(8) Uani 1 1 d . . .
C7 C 0.1866(3) 0.2843(5) 0.4981(4) 0.0272(9) Uani 1 1 d . . .
H7 H 0.1573 0.3162 0.5483 0.033 Uiso 1 1 calc R . .
H7A H 0.1595 0.3499 0.4298 0.033 Uiso 1 1 calc R . .
C8 C 0.1637(3) 0.1165(5) 0.4664(4) 0.0256(9) Uani 1 1 d . . .
H8 H 0.0968 0.1004 0.4447 0.031 Uiso 1 1 calc R . .
H8A H 0.1977 0.0498 0.5326 0.031 Uiso 1 1 calc R . .
C9 C 0.8525(3) 0.1943(5) 0.3386(3) 0.0219(8) Uani 1 1 d . . .
H9 H 0.9018 0.2606 0.3335 0.026 Uiso 1 1 calc R . .
H9A H 0.8820 0.0983 0.3812 0.026 Uiso 1 1 calc R . .
C10 C 0.7865(3) 0.1475(5) 0.2229(3) 0.0222(8) Uani 1 1 d . . .
H10 H 0.8224 0.1098 0.1816 0.027 Uiso 1 1 calc R . .
H10A H 0.7513 0.2416 0.1835 0.027 Uiso 1 1 calc R . .
Cu1 Cu -0.00818(4) 0.65141(6) 0.33662(5) 0.02480(14) Uani 1 1 d . . .
C11 C -0.0162(3) 0.8575(5) 0.2860(3) 0.0214(8) Uani 1 1 d . . .
N1 N 0.0179(2) 0.4808(4) 0.2500(3) 0.0238(7) Uani 1 1 d . . .
C12 C -0.0042(3) 0.5391(5) 0.4629(3) 0.0247(8) Uani 0.50 1 d P . .
N12 N -0.0042(3) 0.5391(5) 0.4629(3) 0.0247(8) Uani 0.50 1 d P . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C3 S1 C1 94.89(19) . .
C1 S2 C4 95.03(19) . .
C2 S3 C5 95.35(18) . .
C2 S4 C6 94.99(19) . .
C3 S5 C7 101.1(2) . .
C4 S6 C8 99.92(19) . .
C5 S7 C9 102.01(19) . .
C6 S8 C10 99.1(2) . .
C2 C1 S2 123.9(3) . .
C2 C1 S1 120.6(3) . .
S2 C1 S1 115.5(2) . .
C1 C2 S3 120.3(3) . .
C1 C2 S4 124.1(3) . .
S3 C2 S4 115.5(2) . .
C4 C3 S1 117.2(3) . .
C4 C3 S5 128.8(3) . .
S1 C3 S5 114.0(2) . .
C3 C4 S6 128.9(3) . .
C3 C4 S2 116.8(3) . .
S6 C4 S2 114.2(2) . .
C6 C5 S3 116.8(3) . .
C6 C5 S7 130.0(3) . .
S3 C5 S7 113.2(2) . .
C5 C6 S8 127.3(3) . .
C5 C6 S4 117.2(3) . .
S8 C6 S4 115.5(2) . .
C8 C7 S5 114.2(3) . .
C8 C7 H7 108.7 . .
S5 C7 H7 108.7 . .
C8 C7 H7A 108.7 . .
S5 C7 H7A 108.7 . .
H7 C7 H7A 107.6 . .
C7 C8 S6 114.2(3) . .
C7 C8 H8 108.7 . .
S6 C8 H8 108.7 . .
C7 C8 H8A 108.7 . .
S6 C8 H8A 108.7 . .
H8 C8 H8A 107.6 . .
C10 C9 S7 113.6(3) . .
C10 C9 H9 108.8 . .
S7 C9 H9 108.8 . .
C10 C9 H9A 108.8 . .
S7 C9 H9A 108.8 . .
H9 C9 H9A 107.7 . .
C9 C10 S8 113.9(3) . .
C9 C10 H10 108.8 . .
S8 C10 H10 108.8 . .
C9 C10 H10A 108.8 . .
S8 C10 H10A 108.8 . .
H10 C10 H10A 107.7 . .
C11 Cu1 C12 139.56(17) . .
C11 Cu1 N1 118.73(16) . .
C12 Cu1 N1 101.30(16) . .
N1 C11 Cu1 174.9(4) 2 .
C11 N1 Cu1 158.1(3) 2_545 .
N12 C12 C12 0.0(5) 3_566 3_566
N12 C12 Cu1 173.0(5) 3_566 .
C12 C12 Cu1 173.0(5) 3_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C3 1.743(4) .
S1 C1 1.745(4) .
S2 C1 1.735(4) .
S2 C4 1.748(4) .
S3 C2 1.736(4) .
S3 C5 1.751(4) .
S4 C2 1.741(4) .
S4 C6 1.753(4) .
S5 C3 1.743(4) .
S5 C7 1.813(5) .
S6 C4 1.741(4) .
S6 C8 1.807(4) .
S7 C5 1.751(4) .
S7 C9 1.821(4) .
S8 C6 1.742(4) .
S8 C10 1.806(4) .
C1 C2 1.373(5) .
C3 C4 1.356(6) .
C5 C6 1.351(6) .
C7 C8 1.503(6) .
C7 H7 1.0000 .
C7 H7A 1.0000 .
C8 H8 1.0000 .
C8 H8A 1.0000 .
C9 C10 1.515(6) .
C9 H9 1.0000 .
C9 H9A 1.0000 .
C10 H10 1.0000 .
C10 H10A 1.0000 .
Cu1 C11 1.877(4) .
Cu1 C12 1.912(4) .
Cu1 N1 2.010(4) .
C11 N1 1.157(6) 2
N1 C11 1.157(6) 2_545
C12 N12 1.153(8) 3_566
C12 C12 1.153(8) 3_566
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
C4 S2 C1 C2 -172.4(4) . . . .
C4 S2 C1 S1 7.4(3) . . . .
C3 S1 C1 C2 173.1(3) . . . .
C3 S1 C1 S2 -6.8(3) . . . .
S2 C1 C2 S3 175.5(2) . . . .
S1 C1 C2 S3 -4.4(5) . . . .
S2 C1 C2 S4 -2.5(5) . . . .
S1 C1 C2 S4 177.7(2) . . . .
C5 S3 C2 C1 178.6(3) . . . .
C5 S3 C2 S4 -3.3(3) . . . .
C6 S4 C2 C1 -178.1(4) . . . .
C6 S4 C2 S3 3.8(3) . . . .
C1 S1 C3 C4 3.2(4) . . . .
C1 S1 C3 S5 -176.9(2) . . . .
C7 S5 C3 C4 -11.7(4) . . . .
C7 S5 C3 S1 168.4(2) . . . .
S1 C3 C4 S6 -177.8(2) . . . .
S5 C3 C4 S6 2.2(6) . . . .
S1 C3 C4 S2 1.5(4) . . . .
S5 C3 C4 S2 -178.4(2) . . . .
C8 S6 C4 C3 -17.5(4) . . . .
C8 S6 C4 S2 163.2(2) . . . .
C1 S2 C4 C3 -5.4(3) . . . .
C1 S2 C4 S6 174.1(2) . . . .
C2 S3 C5 C6 1.2(4) . . . .
C2 S3 C5 S7 -178.6(2) . . . .
C9 S7 C5 C6 -4.5(5) . . . .
C9 S7 C5 S3 175.2(2) . . . .
S3 C5 C6 S8 -178.6(2) . . . .
S7 C5 C6 S8 1.0(6) . . . .
S3 C5 C6 S4 1.4(5) . . . .
S7 C5 C6 S4 -179.0(2) . . . .
C10 S8 C6 C5 -23.1(4) . . . .
C10 S8 C6 S4 157.0(2) . . . .
C2 S4 C6 C5 -3.1(4) . . . .
C2 S4 C6 S8 176.9(2) . . . .
C3 S5 C7 C8 45.0(4) . . . .
S5 C7 C8 S6 -70.6(4) . . . .
C4 S6 C8 C7 50.8(4) . . . .
C5 S7 C9 C10 38.1(3) . . . .
S7 C9 C10 S8 -70.0(4) . . . .
C6 S8 C10 C9 57.1(3) . . . .
C12 Cu1 C11 N1 154(4) . . . 2
N1 Cu1 C11 N1 -17(4) . . . 2
C11 Cu1 N1 C11 -149.4(8) . . . 2_545
C12 Cu1 N1 C11 36.5(10) . . . 2_545
C11 Cu1 C12 N12 -145(4) . . . 3_566
N1 Cu1 C12 N12 27(4) . . . 3_566
C11 Cu1 C12 C12 -145(4) . . . 3_566
N1 Cu1 C12 C12 27(4) . . . 3_566
