#------------------------------------------------------------------------------
#$Date: 2019-09-23 11:16:07 +0300 (Mon, 23 Sep 2019) $
#$Revision: 218721 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/40/7234066.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_7234066
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         '2(C10 H8 S8), (I3)'
_chemical_formula_sum            'C20 H16 I3 S16'
_chemical_formula_weight         1149.99
_chemical_name_common            (ET)2I3
_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                 108.9300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.2944(10)
_cell_length_b                   8.4439(5)
_cell_length_c                   12.7917(8)
_cell_measurement_temperature    150(2)
_cell_volume                     1664.80(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0126
_diffrn_reflns_av_sigmaI/netI    0.0135
_diffrn_reflns_limit_h_max       12
_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       -15
_diffrn_reflns_number            8784
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    3.837
_exptl_absorpt_correction_T_max  0.6353
_exptl_absorpt_correction_T_min  0.2499
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
APEX2 Software
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal thick plate'
_exptl_crystal_F_000             1102
_exptl_crystal_preparation       'Magnetic properties, electronic property'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.00428(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3592
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0165
_refine_ls_R_factor_gt           0.0155
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0168P)²+1.5694P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0396
_reflns_number_gt                3444
_reflns_number_total             3592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000022.cif
_cod_data_source_block           PCOD1000022
_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               7234066
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
C1 C 0.46530(11) 0.1375(2) 0.40256(14) 0.0167(3) Uani 1 1 d . . .
C2 C 0.53700(11) 0.1376(2) 0.37014(14) 0.0163(3) Uani 1 1 d . . .
C3 C 0.35017(11) 0.2190(2) 0.49002(15) 0.0175(3) Uani 1 1 d . . .
C4 C 0.31162(11) 0.1061(2) 0.41569(15) 0.0183(3) Uani 1 1 d . . .
C5 C 0.68505(11) 0.2087(2) 0.34890(14) 0.0164(3) Uani 1 1 d . . .
C6 C 0.65248(11) 0.0915(2) 0.27512(14) 0.0163(3) Uani 1 1 d . . .
C7 C 0.20839(13) 0.2252(3) 0.55864(18) 0.0288(4) Uani 1 1 d . . .
H7A H 0.2235 0.1243 0.6016 0.035 Uiso 1 1 calc R . .
H7B H 0.1716 0.2895 0.5919 0.035 Uiso 1 1 calc R . .
C8 C 0.15609(13) 0.1861(3) 0.44064(18) 0.0286(4) Uani 1 1 d . . .
H8A H 0.1477 0.2852 0.3955 0.034 Uiso 1 1 calc R . .
H8B H 0.0975 0.1480 0.4386 0.034 Uiso 1 1 calc R . .
C9 C 0.84201(12) 0.1747(2) 0.31775(16) 0.0231(4) Uani 1 1 d . . .
H9A H 0.8978 0.2253 0.3192 0.028 Uiso 1 1 calc R . .
H9B H 0.8565 0.0783 0.3657 0.028 Uiso 1 1 calc R . .
C10 C 0.79286(13) 0.1243(2) 0.20036(16) 0.0261(4) Uani 1 1 d . . .
H10A H 0.8335 0.0652 0.1704 0.031 Uiso 1 1 calc R . .
H10B H 0.7739 0.2215 0.1542 0.031 Uiso 1 1 calc R . .
S1 S 0.45835(3) 0.26431(5) 0.50695(4) 0.01907(9) Uani 1 1 d . . .
S2 S 0.37583(3) 0.01580(5) 0.34599(4) 0.01779(9) Uani 1 1 d . . .
S3 S 0.62230(3) 0.26767(5) 0.42980(4) 0.01835(9) Uani 1 1 d . . .
S4 S 0.55126(3) 0.01330(5) 0.26873(4) 0.01800(9) Uani 1 1 d . . .
S5 S 0.30660(3) 0.33244(6) 0.57268(4) 0.02588(11) Uani 1 1 d . . .
S6 S 0.20524(3) 0.03779(7) 0.37811(6) 0.03588(14) Uani 1 1 d . . .
S7 S 0.78245(3) 0.31156(5) 0.37478(4) 0.02107(10) Uani 1 1 d . . .
S8 S 0.69870(3) 0.00165(6) 0.18488(4) 0.02311(10) Uani 1 1 d . . .
I1 I 0.0000 0.0000 0.0000 0.02488(6) Uani 1 2 d S . .
I2 I -0.000338(8) 0.278465(18) 0.137471(12) 0.03201(5) Uani 1 1 d . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C2 C1 S2 124.11(13) . .
C2 C1 S1 120.56(13) . .
S2 C1 S1 115.33(10) . .
C1 C2 S3 120.61(13) . .
C1 C2 S4 124.17(13) . .
S3 C2 S4 115.22(10) . .
C4 C3 S5 128.97(14) . .
C4 C3 S1 117.54(13) . .
S5 C3 S1 113.47(10) . .
C3 C4 S6 128.56(14) . .
C3 C4 S2 116.58(13) . .
S6 C4 S2 114.85(10) . .
C6 C5 S7 128.62(14) . .
C6 C5 S3 116.72(13) . .
S7 C5 S3 114.66(10) . .
C5 C6 S8 128.66(14) . .
C5 C6 S4 117.29(13) . .
S8 C6 S4 114.03(10) . .
C8 C7 S5 113.94(14) . .
C8 C7 H7A 108.8 . .
S5 C7 H7A 108.8 . .
C8 C7 H7B 108.8 . .
S5 C7 H7B 108.8 . .
H7A C7 H7B 107.7 . .
C7 C8 S6 113.99(14) . .
C7 C8 H8A 108.8 . .
S6 C8 H8A 108.8 . .
C7 C8 H8B 108.8 . .
S6 C8 H8B 108.8 . .
H8A C8 H8B 107.6 . .
C10 C9 S7 113.51(14) . .
C10 C9 H9A 108.9 . .
S7 C9 H9A 108.9 . .
C10 C9 H9B 108.9 . .
S7 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C9 C10 S8 115.23(13) . .
C9 C10 H10A 108.5 . .
S8 C10 H10A 108.5 . .
C9 C10 H10B 108.5 . .
S8 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
C1 S1 C3 94.83(8) . .
C1 S2 C4 95.13(8) . .
C2 S3 C5 95.63(8) . .
C2 S4 C6 95.11(8) . .
C3 S5 C7 100.82(9) . .
C4 S6 C8 101.10(9) . .
C5 S7 C9 100.34(9) . .
C6 S8 C10 102.24(9) . .
I2 I1 I2 180.0 . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.361(2) .
C1 S2 1.7379(17) .
C1 S1 1.7437(17) .
C2 S3 1.7412(17) .
C2 S4 1.7420(17) .
C3 C4 1.349(3) .
C3 S5 1.7397(18) .
C3 S1 1.7474(18) .
C4 S6 1.7401(18) .
C4 S2 1.7540(18) .
C5 C6 1.352(2) .
C5 S7 1.7440(17) .
C5 S3 1.7467(18) .
C6 S8 1.7432(17) .
C6 S4 1.7536(17) .
C7 C8 1.510(3) .
C7 S5 1.796(2) .
C7 H7A 1.0000 .
C7 H7B 1.0000 .
C8 S6 1.807(2) .
C8 H8A 1.0000 .
C8 H8B 1.0000 .
C9 C10 1.516(3) .
C9 S7 1.8083(19) .
C9 H9A 1.0000 .
C9 H9B 1.0000 .
C10 S8 1.8078(19) .
C10 H10A 1.0000 .
C10 H10B 1.0000 .
I1 I2 2.9372(2) .
I1 I2 2.93727(19) 3
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
S2 C1 C2 S3 178.45(10) . . . .
S1 C1 C2 S3 -1.6(2) . . . .
S2 C1 C2 S4 -1.3(2) . . . .
S1 C1 C2 S4 178.73(10) . . . .
S5 C3 C4 S6 0.2(3) . . . .
S1 C3 C4 S6 -178.55(11) . . . .
S5 C3 C4 S2 179.68(11) . . . .
S1 C3 C4 S2 0.9(2) . . . .
S7 C5 C6 S8 2.0(3) . . . .
S3 C5 C6 S8 -178.25(11) . . . .
S7 C5 C6 S4 -179.44(10) . . . .
S3 C5 C6 S4 0.33(19) . . . .
S5 C7 C8 S6 70.43(19) . . . .
S7 C9 C10 S8 -68.27(18) . . . .
C2 C1 S1 C3 172.71(15) . . . .
S2 C1 S1 C3 -7.29(11) . . . .
C4 C3 S1 C1 3.82(16) . . . .
S5 C3 S1 C1 -175.13(10) . . . .
C2 C1 S2 C4 -172.31(16) . . . .
S1 C1 S2 C4 7.69(11) . . . .
C3 C4 S2 C1 -5.16(15) . . . .
S6 C4 S2 C1 174.38(11) . . . .
C1 C2 S3 C5 -178.03(15) . . . .
S4 C2 S3 C5 1.71(11) . . . .
C6 C5 S3 C2 -1.22(15) . . . .
S7 C5 S3 C2 178.58(10) . . . .
C1 C2 S4 C6 178.17(16) . . . .
S3 C2 S4 C6 -1.57(11) . . . .
C5 C6 S4 C2 0.75(15) . . . .
S8 C6 S4 C2 179.54(10) . . . .
C4 C3 S5 C7 14.08(19) . . . .
S1 C3 S5 C7 -167.12(10) . . . .
C8 C7 S5 C3 -48.50(17) . . . .
C3 C4 S6 C8 12.2(2) . . . .
S2 C4 S6 C8 -167.27(11) . . . .
C7 C8 S6 C4 -46.63(17) . . . .
C6 C5 S7 C9 -20.19(19) . . . .
S3 C5 S7 C9 160.03(10) . . . .
C10 C9 S7 C5 52.01(16) . . . .
C5 C6 S8 C10 -8.15(19) . . . .
S4 C6 S8 C10 173.22(10) . . . .
C9 C10 S8 C6 41.16(17) . . . .
