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#$Date: 2017-11-27 11:41:34 +0200 (Mon, 27 Nov 2017) $
#$Revision: 203614 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/82/1548229.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_1548229
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         'C18 H8 Br2 I2 O2 S8'
_chemical_formula_sum            'C18 H8 Br2 I2 O2 S8'
_chemical_formula_weight         926.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.896(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.5010(16)
_cell_length_b                   11.9699(15)
_cell_length_c                   11.0318(17)
_cell_measurement_reflns_used    5496
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.30
_cell_volume                     1303.9(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12947
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.144
_exptl_absorpt_correction_T_max  0.509
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             872.00
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.422
_refine_diff_density_min         -0.588
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2371
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.021
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[1.0000σ(Fo²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0237
_reflns_number_gt                2371
_reflns_number_total             2974
_reflns_threshold_expression     F>2.0σ(F)
_cod_data_source_file            ncomms8469-s2.cif
_cod_data_source_block           '_ttf25dbi1'
_cod_original_cell_volume        1303.9(4)
_cod_database_code               1548229
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 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
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.0869(7) -0.1650(5) 0.2759(6) 0.0411(6) Uani 0.4462(16) 4 d . . .
I2 I 0.3137(6) -0.1315(5) 0.6012(5) 0.0532(6) Uani 0.5533(16) 4 d . . .
Br1 Br 0.0692(8) -0.1477(6) 0.2830(8) 0.0438(8) Uani 0.5534(17) 4 d . . .
Br2 Br 0.3001(11) -0.1249(10) 0.5784(10) 0.0588(11) Uani 0.4464(17) 4 d . . .
S1 S 0.06636(11) 0.13638(9) 0.09678(9) 0.0521(3) Uani 1.0 4 d . . .
S2 S 0.30867(10) 0.09505(9) 0.32427(10) 0.0536(3) Uani 1.0 4 d . . .
S3 S -0.05646(9) 0.29388(8) 0.27274(9) 0.0472(3) Uani 1.0 4 d . . .
S4 S 0.18436(9) 0.24523(8) 0.49850(8) 0.0498(3) Uani 1.0 4 d . . .
O1 O 0.1691(3) 0.0129(2) 0.7436(3) 0.0513(8) Uani 1.0 4 d . . .
C1 C 0.1490(4) 0.1585(3) 0.2620(3) 0.0384(10) Uani 1.0 4 d . . .
C2 C 0.1955(5) 0.0585(4) 0.0758(5) 0.0623(15) Uani 1.0 4 d . . .
C3 C 0.3033(5) 0.0396(4) 0.1766(5) 0.0626(15) Uani 1.0 4 d . . .
C4 C 0.0975(3) 0.2215(3) 0.3342(3) 0.0362(10) Uani 1.0 4 d . . .
C5 C -0.0443(4) 0.3569(3) 0.4173(4) 0.0544(13) Uani 1.0 4 d . . .
C6 C 0.0649(4) 0.3361(3) 0.5186(4) 0.0555(13) Uani 1.0 4 d . . .
C7 C 0.0935(4) 0.0088(3) 0.6319(3) 0.0366(10) Uani 1.0 4 d . . .
C8 C 0.1277(3) -0.0551(3) 0.5320(3) 0.0360(10) Uani 1.0 4 d . . .
C9 C 0.0412(3) -0.0652(3) 0.4116(3) 0.0345(10) Uani 1.0 4 d . . .
H1 H 0.1884 0.0312 -0.0072 0.0806 Uiso 1.0 4 calc R . .
H2 H 0.3762 -0.0037 0.1692 0.0823 Uiso 1.0 4 calc R . .
H3 H -0.1136 0.4052 0.4234 0.0676 Uiso 1.0 4 calc R . .
H4 H 0.0775 0.3700 0.5997 0.0670 Uiso 1.0 4 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Br Br -0.2901 2.4595
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
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
C1 S1 C2 95.04(19) yes . . .
C1 S2 C3 94.39(19) yes . . .
C4 S3 C5 95.15(17) yes . . .
C4 S4 C6 95.11(17) yes . . .
S1 C1 S2 114.3(3) yes . . .
S1 C1 C4 123.2(3) yes . . .
S2 C1 C4 122.5(3) yes . . .
S1 C2 C3 118.1(4) yes . . .
S2 C3 C2 118.2(4) yes . . .
S3 C4 S4 114.0(2) yes . . .
S3 C4 C1 123.7(3) yes . . .
S4 C4 C1 122.2(3) yes . . .
S3 C5 C6 117.9(4) yes . . .
S4 C6 C5 117.9(4) yes . . .
O1 C7 C8 122.2(3) yes . . .
O1 C7 C9 121.8(4) yes . . 3_556
C8 C7 C9 116.0(3) yes . . 3_556
I2 C8 Br2 5.9(4) yes . . .
I2 C8 C7 113.2(3) yes . . .
I2 C8 C9 124.6(4) yes . . .
Br2 C8 C7 118.5(4) yes . . .
Br2 C8 C9 119.4(5) yes . . .
C7 C8 C9 122.1(3) yes . . .
I1 C9 Br1 4.6(3) yes . . .
I1 C9 C7 116.8(3) yes . . 3_556
I1 C9 C8 121.3(3) yes . . .
Br1 C9 C7 112.3(3) yes . . 3_556
Br1 C9 C8 125.8(4) yes . . .
C7 C9 C8 121.9(4) yes 3_556 . .
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
I1 C9 2.095(8) yes . .
I2 C8 2.054(6) yes . .
Br1 C9 1.833(10) yes . .
Br2 C8 1.899(12) yes . .
S1 C1 1.752(4) yes . .
S1 C2 1.725(5) yes . .
S2 C1 1.754(4) yes . .
S2 C3 1.742(6) yes . .
S3 C4 1.754(4) yes . .
S3 C5 1.729(5) yes . .
S4 C4 1.753(3) yes . .
S4 C6 1.731(5) yes . .
O1 C7 1.218(4) yes . .
C1 C4 1.338(6) yes . .
C2 C3 1.309(6) yes . .
C5 C6 1.324(5) yes . .
C7 C8 1.483(5) yes . .
C7 C9 1.492(5) yes . 3_556
C8 C9 1.335(4) yes . .
