#------------------------------------------------------------------------------
#$Date: 2017-11-27 11:42:10 +0200 (Mon, 27 Nov 2017) $
#$Revision: 203618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/82/1548233.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_1548233
loop_
_publ_author_name
'Sachio Horiuchi'
'Kensuke Kobayashi'
'Reiji Kumai'
'Nao Minami'
'Fumitaka Kagawa'
'Yoshinori Tokura'
_publ_section_title
;
 Quantum ferroelectricity in charge-transfer complex crystals
;
_journal_name_full               'Nature Communications'
_journal_page_first              7469
_journal_paper_doi               10.1038/ncomms8469
_journal_volume                  6
_journal_year                    2015
_chemical_formula_moiety         'C12 H4 I4 O2 S4 '
_chemical_formula_sum            'C12 H4 I4 O2 S4'
_chemical_formula_weight         816.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.648(7)
_cell_angle_beta                 107.843(7)
_cell_angle_gamma                94.700(8)
_cell_formula_units_Z            1
_cell_length_a                   7.0996(14)
_cell_length_b                   7.7287(14)
_cell_length_c                   9.7508(16)
_cell_measurement_reflns_used    7353
_cell_measurement_temperature    300(1)
_cell_measurement_theta_max      70.3
_cell_measurement_theta_min      7.2
_cell_volume                     461.74(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      300(1)
_diffrn_measured_fraction_theta_full 0.457
_diffrn_measured_fraction_theta_max 0.457
_diffrn_measurement_device_type  Rigaku_IPDSC
_diffrn_measurement_method       IP
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.68889
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11514
_diffrn_reflns_theta_full        72.08
_diffrn_reflns_theta_max         72.08
_exptl_absorpt_coefficient_mu    6.444
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.29
_refine_diff_density_min         -1.84
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.850
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     108
_refine_ls_number_reflns         5689
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    9.6248    0.1210    8.5717
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0399
_reflns_number_gt                5669
_reflns_number_total             9318
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ncomms8469-s6.cif
_cod_data_source_block           '_TTF-QI4_300K'
_cod_original_formula_sum        'C12 H4 I4 O2 S4 '
_cod_database_code               1548233
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-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
_atom_site_disorder_assembly
_atom_site_disorder_group
I(1) I 0.55774(2) 1.20499(2) 0.902050(10) 0.04089(3) Uani 1.00 1 d . . .
I(2) I 0.96856(2) 1.30598(2) 0.766570(10) 0.03879(3) Uani 1.00 1 d . . .
S(1) S 0.79700(6) 0.66047(8) 0.54290(5) 0.03889(10) Uani 1.00 1 d . . .
S(2) S 0.58698(7) 0.64206(8) 0.75708(5) 0.03972(10) Uani 1.00 1 d . . .
O(1) O 0.2127(2) 0.9085(2) 0.59905(17) 0.0476(3) Uani 1.00 1 d . . .
C(1) C 0.3421(2) 0.9539(2) 0.55405(17) 0.0306(3) Uani 1.00 1 d . . .
C(2) C 0.5372(2) 1.0905(2) 0.66639(16) 0.0297(3) Uani 1.00 1 d . . .
C(3) C 0.6867(2) 1.1301(2) 0.61786(16) 0.0285(3) Uani 1.00 1 d . . .
C(4) C 0.5803(2) 0.5639(2) 0.56254(18) 0.0331(3) Uani 1.00 1 d . . .
C(5) C 0.8294(3) 0.7837(3) 0.8406(2) 0.0419(4) Uani 1.00 1 d . . .
C(6) C 0.9254(2) 0.7927(3) 0.7453(2) 0.0399(4) Uani 1.00 1 d . . .
H(1) H 0.884(5) 0.847(5) 0.949(4) 0.057(9) Uiso 1.00 1 d . . .
H(2) H 1.056(4) 0.851(4) 0.773(3) 0.046(7) Uiso 1.00 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 0.0019 0.0015
;
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)
;
O O 0.010 0.0057
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.119 0.117
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.488 1.723
;
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_2
_geom_angle_site_symmetry_3
C(4) S(1) C(6) 94.82(9) yes . . .
C(4) S(2) C(5) 94.50(9) yes . . .
O(1) C(1) C(2) 121.83(14) yes . . .
O(1) C(1) C(3) 120.92(12) yes . . 2_676
C(2) C(1) C(3) 117.24(15) yes . . 2_676
I(1) C(2) C(1) 114.03(12) yes . . .
I(1) C(2) C(3) 124.11(8) yes . . .
C(1) C(2) C(3) 121.83(13) yes . . .
I(2) C(3) C(1) 114.57(11) yes . . 2_676
I(2) C(3) C(2) 124.59(9) yes . . .
C(1) C(3) C(2) 120.84(11) yes 2_676 . .
S(1) C(4) S(2) 114.93(7) yes . . .
S(1) C(4) C(4) 122.96(14) yes . . 2_666
S(2) C(4) C(4) 122.10(15) yes . . 2_666
S(2) C(5) C(6) 118.49(13) yes . . .
S(1) C(6) C(5) 117.23(14) yes . . .
S(2) C(5) H(1) 118(2) no . . .
C(6) C(5) H(1) 124(2) no . . .
S(1) C(6) H(2) 115(2) no . . .
C(5) C(6) H(2) 127(2) 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_1
_geom_bond_site_symmetry_2
I(1) C(2) 2.0874(15) yes . .
I(2) C(3) 2.0678(12) yes . .
S(1) C(4) 1.7487(19) yes . .
S(1) C(6) 1.7396(18) yes . .
S(2) C(4) 1.7494(18) yes . .
S(2) C(5) 1.732(2) yes . .
O(1) C(1) 1.211(2) yes . .
C(1) C(2) 1.4868(18) yes . .
C(1) C(3) 1.496(2) yes . 2_676
C(2) C(3) 1.344(2) yes . .
C(4) C(4) 1.3557(18) yes . 2_666
C(5) C(6) 1.327(3) yes . .
C(5) H(1) 0.92(3) no . .
C(6) H(2) 0.91(3) no . .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
I(1) S(2) 3.5907(5) . 2_677
S(1) O(1) 3.1613(17) . 1_655
S(1) C(1) 3.570(2) . 2_676
S(2) I(1) 3.5907(5) . 2_677
O(1) S(1) 3.1613(17) . 1_455
O(1) C(6) 3.069(3) . 1_455
C(1) S(1) 3.570(2) . 2_676
C(1) C(4) 3.590(3) . .
C(4) C(1) 3.590(3) . .
C(6) O(1) 3.069(3) . 1_655
I(2) H(1) 3.32(4) . 2_777
O(1) H(2) 2.44(4) . 1_455
C(5) H(1) 2.94(3) . 2_777
C(5) H(2) 3.56(3) . 2_777
C(6) H(1) 3.04(3) . 2_777
H(1) I(2) 3.32(4) . 2_777
H(1) C(5) 2.94(3) . 2_777
H(1) C(6) 3.04(3) . 2_777
H(1) H(1) 2.43(5) . 2_777
H(1) H(2) 2.72(4) . 2_777
H(2) O(1) 2.44(4) . 1_655
H(2) C(5) 3.56(3) . 2_777
H(2) H(1) 2.72(4) . 2_777
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
C(4) S(1) C(6) C(5) -1.2(2) . . . .
C(6) S(1) C(4) S(2) 1.75(15) . . . .
C(6) S(1) C(4) C(4) -177.5(2) . . . 2_666
C(4) S(2) C(5) C(6) 0.9(2) . . . .
C(5) S(2) C(4) S(1) -1.66(15) . . . .
C(5) S(2) C(4) C(4) 177.6(2) . . . 2_666
O(1) C(1) C(2) I(1) -3.2(2) . . . .
O(1) C(1) C(2) C(3) 175.0(2) . . . .
O(1) C(1) C(3) I(2) 4.9(2) . . 2_676 2_676
O(1) C(1) C(3) C(2) -175.0(2) . . 2_676 2_676
C(2) C(1) C(3) I(2) -176.57(14) . . 2_676 2_676
C(2) C(1) C(3) C(2) 3.5(2) . . 2_676 2_676
C(3) C(1) C(2) I(1) 178.25(14) 2_676 . . .
C(3) C(1) C(2) C(3) -3.5(3) 2_676 . . .
I(1) C(2) C(3) I(2) 1.6(2) . . . .
I(1) C(2) C(3) C(1) -178.31(14) . . . 2_676
C(1) C(2) C(3) I(2) -176.42(15) . . . .
C(1) C(2) C(3) C(1) 3.7(3) . . . 2_676
S(1) C(4) C(4) S(2) -0.8(2) . . 2_666 2_666
S(2) C(4) C(4) S(1) 0.8(2) . . 2_666 2_666
S(2) C(5) C(6) S(1) 0.2(3) . . . .
