#------------------------------------------------------------------------------
#$Date: 2019-09-23 11:16:22 +0300 (Mon, 23 Sep 2019) $
#$Revision: 218723 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/40/7234068.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_7234068
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                 108.6240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.3793(11)
_cell_length_b                   8.4773(6)
_cell_length_c                   12.8360(9)
_cell_measurement_temperature    250(2)
_cell_volume                     1689.0(2)
_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      250(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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0226
_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            8887
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    3.782
_exptl_absorpt_correction_T_max  0.6391
_exptl_absorpt_correction_T_min  0.2536
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
APEX2 Software
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.261
_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         1.811
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.0063(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0272
_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)+(0.0161P)²+4.3174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                3350
_reflns_number_total             3646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000024.cif
_cod_data_source_block           PCOD1000024
_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               7234068
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 0.46558(18) 0.1385(3) 0.4020(2) 0.0259(6) Uani 1 1 d . . .
C2 C 0.53725(18) 0.1387(3) 0.3702(2) 0.0252(5) Uani 1 1 d . . .
C3 C 0.35024(19) 0.2186(3) 0.4884(2) 0.0270(6) Uani 1 1 d . . .
C4 C 0.31266(18) 0.1067(3) 0.4141(3) 0.0282(6) Uani 1 1 d . . .
C5 C 0.68482(18) 0.2083(3) 0.3500(2) 0.0258(6) Uani 1 1 d . . .
C6 C 0.65310(18) 0.0914(3) 0.2772(2) 0.0263(6) Uani 1 1 d . . .
C7 C 0.2082(3) 0.2266(5) 0.5549(4) 0.0528(10) Uani 1 1 d . . .
H7A H 0.2221 0.1276 0.5995 0.063 Uiso 1 1 calc R . .
H7B H 0.1712 0.2931 0.5860 0.063 Uiso 1 1 calc R . .
C8 C 0.1578(3) 0.1841(6) 0.4404(4) 0.0542(10) Uani 1 1 d . . .
H8A H 0.1471 0.2823 0.3949 0.065 Uiso 1 1 calc R . .
H8B H 0.1005 0.1428 0.4400 0.065 Uiso 1 1 calc R . .
C9 C 0.8411(2) 0.1771(4) 0.3175(3) 0.0380(7) Uani 1 1 d . . .
H9A H 0.8956 0.2299 0.3172 0.046 Uiso 1 1 calc R . .
H9B H 0.8572 0.0813 0.3651 0.046 Uiso 1 1 calc R . .
C10 C 0.7916(2) 0.1262(4) 0.2018(3) 0.0419(8) Uani 1 1 d . . .
H10A H 0.8320 0.0692 0.1706 0.050 Uiso 1 1 calc R . .
H10B H 0.7714 0.2229 0.1561 0.050 Uiso 1 1 calc R . .
S1 S 0.45763(5) 0.26434(9) 0.50571(6) 0.03081(17) Uani 1 1 d . . .
S2 S 0.37701(5) 0.01743(9) 0.34519(6) 0.02858(16) Uani 1 1 d . . .
S3 S 0.62151(5) 0.26868(9) 0.42924(6) 0.02978(16) Uani 1 1 d . . .
S4 S 0.55208(5) 0.01489(9) 0.26971(6) 0.02911(16) Uani 1 1 d . . .
S5 S 0.30621(6) 0.33003(11) 0.57083(8) 0.0422(2) Uani 1 1 d . . .
S6 S 0.20698(6) 0.03971(12) 0.37559(11) 0.0569(3) Uani 1 1 d . . .
S7 S 0.78190(5) 0.31010(10) 0.37677(7) 0.03517(18) Uani 1 1 d . . .
S8 S 0.70008(6) 0.00166(11) 0.18837(7) 0.0406(2) Uani 1 1 d . . .
I1 I 0.0000 0.0000 0.0000 0.04496(11) Uani 1 2 d S . .
I2 I 0.000496(16) 0.27629(4) 0.13829(3) 0.05722(11) 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 124.0(2) . .
C2 C1 S1 120.7(2) . .
S2 C1 S1 115.24(16) . .
C1 C2 S4 124.1(2) . .
C1 C2 S3 120.7(2) . .
S4 C2 S3 115.24(16) . .
C4 C3 S5 129.0(2) . .
C4 C3 S1 117.4(2) . .
S5 C3 S1 113.56(17) . .
C3 C4 S6 128.4(2) . .
C3 C4 S2 116.7(2) . .
S6 C4 S2 114.90(17) . .
C6 C5 S7 128.7(2) . .
C6 C5 S3 116.8(2) . .
S7 C5 S3 114.47(16) . .
C5 C6 S8 128.5(2) . .
C5 C6 S4 117.3(2) . .
S8 C6 S4 114.18(16) . .
C8 C7 S5 115.4(3) . .
C8 C7 H7A 108.4 . .
S5 C7 H7A 108.4 . .
C8 C7 H7B 108.4 . .
S5 C7 H7B 108.4 . .
H7A C7 H7B 107.5 . .
C7 C8 S6 115.6(3) . .
C7 C8 H8A 108.4 . .
S6 C8 H8A 108.4 . .
C7 C8 H8B 108.4 . .
S6 C8 H8B 108.4 . .
H8A C8 H8B 107.4 . .
C10 C9 S7 113.6(2) . .
C10 C9 H9A 108.8 . .
S7 C9 H9A 108.8 . .
C10 C9 H9B 108.8 . .
S7 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
C9 C10 S8 115.6(2) . .
C9 C10 H10A 108.4 . .
S8 C10 H10A 108.4 . .
C9 C10 H10B 108.4 . .
S8 C10 H10B 108.4 . .
H10A C10 H10B 107.5 . .
C1 S1 C3 94.89(14) . .
C1 S2 C4 95.13(14) . .
C2 S3 C5 95.54(13) . .
C2 S4 C6 95.10(13) . .
C3 S5 C7 101.33(18) . .
C4 S6 C8 101.39(17) . .
C5 S7 C9 100.75(15) . .
C6 S8 C10 102.13(15) . .
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(4) .
C1 S2 1.736(3) .
C1 S1 1.743(3) .
C2 S4 1.739(3) .
C2 S3 1.739(3) .
C3 C4 1.347(4) .
C3 S5 1.737(3) .
C3 S1 1.745(3) .
C4 S6 1.737(3) .
C4 S2 1.750(3) .
C5 C6 1.347(4) .
C5 S7 1.744(3) .
C5 S3 1.745(3) .
C6 S8 1.741(3) .
C6 S4 1.751(3) .
C7 C8 1.482(6) .
C7 S5 1.782(4) .
C7 H7A 1.0000 .
C7 H7B 1.0000 .
C8 S6 1.808(4) .
C8 H8A 1.0000 .
C8 H8B 1.0000 .
C9 C10 1.511(5) .
C9 S7 1.806(3) .
C9 H9A 1.0000 .
C9 H9B 1.0000 .
C10 S8 1.796(3) .
C10 H10A 1.0000 .
C10 H10B 1.0000 .
I1 I2 2.9373(4) .
I1 I2 2.9373(3) 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 S4 -1.4(4) . . . .
S1 C1 C2 S4 178.59(16) . . . .
S2 C1 C2 S3 178.08(16) . . . .
S1 C1 C2 S3 -1.9(4) . . . .
S5 C3 C4 S6 0.9(5) . . . .
S1 C3 C4 S6 -177.94(19) . . . .
S5 C3 C4 S2 -179.96(18) . . . .
S1 C3 C4 S2 1.1(3) . . . .
S7 C5 C6 S8 1.5(5) . . . .
S3 C5 C6 S8 -178.65(18) . . . .
S7 C5 C6 S4 -179.38(18) . . . .
S3 C5 C6 S4 0.4(3) . . . .
S5 C7 C8 S6 67.1(4) . . . .
S7 C9 C10 S8 -68.0(3) . . . .
C2 C1 S1 C3 172.9(3) . . . .
S2 C1 S1 C3 -7.13(19) . . . .
C4 C3 S1 C1 3.6(3) . . . .
S5 C3 S1 C1 -175.47(17) . . . .
C2 C1 S2 C4 -172.4(3) . . . .
S1 C1 S2 C4 7.61(19) . . . .
C3 C4 S2 C1 -5.3(3) . . . .
S6 C4 S2 C1 173.96(18) . . . .
C1 C2 S3 C5 -178.5(3) . . . .
S4 C2 S3 C5 1.05(19) . . . .
C6 C5 S3 C2 -0.9(3) . . . .
S7 C5 S3 C2 178.95(17) . . . .
C1 C2 S4 C6 178.7(3) . . . .
S3 C2 S4 C6 -0.87(19) . . . .
C5 C6 S4 C2 0.3(3) . . . .
S8 C6 S4 C2 179.48(17) . . . .
C4 C3 S5 C7 12.9(3) . . . .
S1 C3 S5 C7 -168.1(2) . . . .
C8 C7 S5 C3 -46.3(4) . . . .
C3 C4 S6 C8 10.6(3) . . . .
S2 C4 S6 C8 -168.5(2) . . . .
C7 C8 S6 C4 -44.0(4) . . . .
C6 C5 S7 C9 -18.2(3) . . . .
S3 C5 S7 C9 161.98(18) . . . .
C10 C9 S7 C5 50.0(3) . . . .
C5 C6 S8 C10 -9.5(3) . . . .
S4 C6 S8 C10 171.41(19) . . . .
C9 C10 S8 C6 42.6(3) . . . .
