#------------------------------------------------------------------------------
#$Date: 2019-07-18 11:47:46 +0300 (Thu, 18 Jul 2019) $
#$Revision: 217155 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/32/7233204.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_7233204
loop_
_publ_author_name
'Tomoyuki Kakinuma'
'Hirotaka Kojima'
'Tadashi Kawamoto'
'Takehiko Mori'
_publ_section_title
;
 Giant phototransistor response in dithienyltetrathiafulvalene derivatives
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2900
_journal_page_last               2905
_journal_paper_doi               10.1039/C3TC30089G
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C22 H24 S6 '
_chemical_formula_sum            'C22 H24 S6'
_chemical_formula_weight         480.79
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.39(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   17.710(6)
_cell_length_b                   6.1607(12)
_cell_length_c                   10.744(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      12.7
_cell_volume                     1153.0(6)
_computing_cell_refinement       WinAFC
_computing_data_collection       WinAFC
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293.1
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.096
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6780
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.600
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             504.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.17
_refine_diff_density_min         -0.99
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     127
_refine_ls_number_reflns         5146
_refine_ls_R_factor_gt           0.0807
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 3.0000σ(Fo²) + 0.5000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                3158
_reflns_number_total             3373
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_original_formula_sum        'C22 H24 S6 '
_cod_database_code               7233204
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +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
S(1) S 0.57377(6) 0.22033(16) 0.48159(11) 0.0610(3) Uani 1.00 1 d . . .
S(2) S 0.55793(7) 0.64936(15) 0.35744(10) 0.0594(3) Uani 1.00 1 d . . .
S(3) S 0.76273(6) 0.43059(14) 0.22245(10) 0.0547(3) Uani 1.00 1 d . . .
C(1) C 0.5269(2) 0.4732(5) 0.4662(3) 0.0446(10) Uani 1.00 1 d . . .
C(2) C 0.6357(2) 0.2837(5) 0.3819(3) 0.0537(11) Uani 1.00 1 d . . .
C(3) C 0.6314(2) 0.4788(5) 0.3247(3) 0.0466(10) Uani 1.00 1 d . . .
C(4) C 0.6821(2) 0.5676(5) 0.2454(3) 0.0456(10) Uani 1.00 1 d . . .
C(5) C 0.6770(2) 0.7612(6) 0.1839(3) 0.0573(12) Uani 1.00 1 d . . .
C(6) C 0.7370(2) 0.7996(5) 0.1209(3) 0.0566(12) Uani 1.00 1 d . . .
C(7) C 0.7916(2) 0.6377(5) 0.1312(3) 0.0452(10) Uani 1.00 1 d . . .
C(8) C 0.8640(2) 0.6173(6) 0.0791(3) 0.0510(11) Uani 1.00 1 d . . .
C(9) C 0.9267(2) 0.5026(9) 0.1720(5) 0.0848(17) Uani 1.00 1 d . . .
C(10) C 0.8475(2) 0.4872(8) -0.0443(4) 0.0902(19) Uani 1.00 1 d . . .
C(11) C 0.8951(3) 0.8393(8) 0.0505(5) 0.0941(19) Uani 1.00 1 d . . .
H(1) H 0.6726 0.1820 0.3653 0.064 Uiso 1.00 1 c R . .
H(2) H 0.6367 0.8619 0.1855 0.068 Uiso 1.00 1 c R . .
H(3) H 0.7410 0.9280 0.0732 0.069 Uiso 1.00 1 c R . .
H(4) H 0.9556 0.6095 0.2256 0.103 Uiso 1.00 1 c R . .
H(5) H 0.9602 0.4265 0.1281 0.103 Uiso 1.00 1 c R . .
H(6) H 0.9041 0.4053 0.2229 0.103 Uiso 1.00 1 c R . .
H(7) H 0.8736 0.8803 -0.0341 0.118 Uiso 1.00 1 c R . .
H(8) H 0.9492 0.8336 0.0598 0.118 Uiso 1.00 1 c R . .
H(9) H 0.8806 0.9417 0.1076 0.118 Uiso 1.00 1 c R . .
H(10) H 0.8550 0.3362 -0.0266 0.110 Uiso 1.00 1 c R . .
H(11) H 0.8809 0.5330 -0.0987 0.110 Uiso 1.00 1 c R . .
H(12) H 0.7959 0.5123 -0.0826 0.110 Uiso 1.00 1 c R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
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)
;
S S 0.125 0.123
;
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(1) S(1) C(2) 94.84(17) yes . . .
C(1) S(2) C(3) 95.51(16) yes . . .
C(4) S(3) C(7) 93.25(17) yes . . .
S(1) C(1) S(2) 114.3(2) yes . . .
S(1) C(1) C(1) 122.5(2) yes . . 3_666
S(2) C(1) C(1) 123.2(2) yes . . 3_666
S(1) C(2) C(3) 120.0(3) yes . . .
S(2) C(3) C(2) 115.2(3) yes . . .
S(2) C(3) C(4) 116.8(2) yes . . .
C(2) C(3) C(4) 127.9(3) yes . . .
S(3) C(4) C(3) 121.2(2) yes . . .
S(3) C(4) C(5) 110.3(3) yes . . .
C(3) C(4) C(5) 128.5(3) yes . . .
C(4) C(5) C(6) 113.6(3) yes . . .
C(5) C(6) C(7) 115.3(3) yes . . .
S(3) C(7) C(6) 107.6(3) yes . . .
S(3) C(7) C(8) 120.6(2) yes . . .
C(6) C(7) C(8) 131.8(3) yes . . .
C(7) C(8) C(9) 111.5(3) yes . . .
C(7) C(8) C(10) 108.9(3) yes . . .
C(7) C(8) C(11) 111.4(3) yes . . .
C(9) C(8) C(10) 109.1(3) yes . . .
C(9) C(8) C(11) 107.5(3) yes . . .
C(10) C(8) C(11) 108.3(3) yes . . .
S(1) C(2) H(1) 120.6 no . . .
C(3) C(2) H(1) 119.4 no . . .
C(4) C(5) H(2) 123.4 no . . .
C(6) C(5) H(2) 123.1 no . . .
C(5) C(6) H(3) 123.1 no . . .
C(7) C(6) H(3) 121.6 no . . .
C(8) C(9) H(4) 108.7 no . . .
C(8) C(9) H(5) 110.6 no . . .
C(8) C(9) H(6) 109.7 no . . .
H(4) C(9) H(5) 109.0 no . . .
H(4) C(9) H(6) 108.8 no . . .
H(5) C(9) H(6) 110.0 no . . .
C(8) C(10) H(10) 109.8 no . . .
C(8) C(10) H(11) 109.6 no . . .
C(8) C(10) H(12) 108.1 no . . .
H(10) C(10) H(11) 109.5 no . . .
H(10) C(10) H(12) 109.6 no . . .
H(11) C(10) H(12) 110.2 no . . .
C(8) C(11) H(7) 109.5 no . . .
C(8) C(11) H(8) 109.9 no . . .
C(8) C(11) H(9) 108.5 no . . .
H(7) C(11) H(8) 109.4 no . . .
H(7) C(11) H(9) 109.5 no . . .
H(8) C(11) H(9) 110.1 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
S(1) C(1) 1.759(3) yes . .
S(1) C(2) 1.711(4) yes . .
S(2) C(1) 1.754(3) yes . .
S(2) C(3) 1.757(3) yes . .
S(3) C(4) 1.714(3) yes . .
S(3) C(7) 1.741(3) yes . .
C(1) C(1) 1.339(5) yes . 3_666
C(2) C(3) 1.346(4) yes . .
C(3) C(4) 1.452(5) yes . .
C(4) C(5) 1.358(5) yes . .
C(5) C(6) 1.379(6) yes . .
C(6) C(7) 1.380(5) yes . .
C(7) C(8) 1.495(5) yes . .
C(8) C(9) 1.526(5) yes . .
C(8) C(10) 1.532(6) yes . .
C(8) C(11) 1.525(6) yes . .
C(2) H(1) 0.945 no . .
C(5) H(2) 0.948 no . .
C(6) H(3) 0.952 no . .
C(9) H(4) 0.960 no . .
C(9) H(5) 0.946 no . .
C(9) H(6) 0.948 no . .
C(10) H(10) 0.954 no . .
C(10) H(11) 0.946 no . .
C(10) H(12) 0.945 no . .
C(11) H(7) 0.953 no . .
C(11) H(8) 0.947 no . .
C(11) H(9) 0.947 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
S(1) C(4) 3.591(3) . 4_555
C(4) S(1) 3.591(3) . 4_554
S(1) H(2) 3.433 . 4_565
S(2) H(2) 3.550 . 4_565
S(3) H(3) 3.476 . 1_545
S(3) H(7) 3.194 . 4_565
S(3) H(10) 3.324 . 4_555
S(3) H(12) 3.425 . 4_555
C(1) H(2) 3.133 . 2_645
C(1) H(2) 2.952 . 4_565
C(2) H(2) 3.349 . 1_545
C(2) H(3) 3.078 . 4_565
C(2) H(12) 3.336 . 4_555
C(3) H(3) 3.058 . 4_565
C(4) H(3) 3.489 . 4_565
C(4) H(12) 3.582 . 4_565
C(5) H(1) 3.253 . 1_565
C(5) H(12) 3.282 . 4_565
C(6) H(12) 3.373 . 4_565
C(9) H(4) 3.255 . 2_745
C(9) H(7) 3.528 . 4_565
C(9) H(8) 3.455 . 2_745
C(9) H(9) 3.589 . 1_545
C(10) H(1) 3.246 . 4_554
C(11) H(10) 3.217 . 1_565
H(1) C(5) 3.253 . 1_545
H(1) C(10) 3.246 . 4_555
H(1) H(2) 2.754 . 1_545
H(1) H(3) 3.355 . 4_565
H(1) H(10) 3.232 . 4_555
H(1) H(12) 2.464 . 4_555
H(2) S(1) 3.433 . 4_564
H(2) S(2) 3.550 . 4_564
H(2) C(1) 3.133 . 2_655
H(2) C(1) 2.952 . 4_564
H(2) C(2) 3.349 . 1_565
H(2) H(1) 2.754 . 1_565
H(2) H(12) 3.496 . 4_565
H(3) S(3) 3.476 . 1_565
H(3) C(2) 3.078 . 4_564
H(3) C(3) 3.058 . 4_564
H(3) C(4) 3.489 . 4_564
H(3) H(1) 3.355 . 4_564
H(3) H(10) 3.512 . 1_565
H(4) C(9) 3.255 . 2_755
H(4) H(4) 3.455 . 2_745
H(4) H(4) 3.455 . 2_755
H(4) H(5) 2.768 . 2_755
H(4) H(6) 3.050 . 2_755
H(4) H(7) 3.183 . 4_565
H(4) H(8) 3.106 . 2_745
H(4) H(9) 3.289 . 2_745
H(4) H(11) 3.527 . 3_765
H(4) H(11) 3.326 . 4_565
H(5) H(4) 2.768 . 2_745
H(5) H(5) 3.433 . 3_765
H(5) H(8) 3.494 . 2_745
H(5) H(8) 3.223 . 3_765
H(5) H(9) 3.293 . 1_545
H(5) H(11) 2.899 . 3_765
H(6) H(4) 3.050 . 2_745
H(6) H(7) 3.060 . 4_565
H(6) H(8) 3.195 . 2_745
H(6) H(9) 3.111 . 1_545
H(6) H(10) 3.325 . 4_555
H(6) H(11) 3.379 . 4_555
H(7) S(3) 3.194 . 4_564
H(7) C(9) 3.528 . 4_564
H(7) H(4) 3.183 . 4_564
H(7) H(6) 3.060 . 4_564
H(7) H(10) 2.831 . 1_565
H(8) C(9) 3.455 . 2_755
H(8) H(4) 3.106 . 2_755
H(8) H(5) 3.494 . 2_755
H(8) H(5) 3.223 . 3_765
H(8) H(6) 3.195 . 2_755
H(8) H(8) 3.151 . 3_775
H(8) H(10) 3.560 . 1_565
H(9) C(9) 3.589 . 1_565
H(9) H(4) 3.289 . 2_755
H(9) H(5) 3.293 . 1_565
H(9) H(6) 3.111 . 1_565
H(9) H(10) 2.821 . 1_565
H(9) H(11) 3.158 . 4_565
H(10) S(3) 3.324 . 4_554
H(10) C(11) 3.217 . 1_545
H(10) H(1) 3.232 . 4_554
H(10) H(3) 3.512 . 1_545
H(10) H(6) 3.325 . 4_554
H(10) H(7) 2.831 . 1_545
H(10) H(8) 3.560 . 1_545
H(10) H(9) 2.821 . 1_545
H(11) H(4) 3.527 . 3_765
H(11) H(4) 3.326 . 4_564
H(11) H(5) 2.899 . 3_765
H(11) H(6) 3.379 . 4_554
H(11) H(9) 3.158 . 4_564
H(12) S(3) 3.425 . 4_554
H(12) C(2) 3.336 . 4_554
H(12) C(4) 3.582 . 4_564
H(12) C(5) 3.282 . 4_564
H(12) C(6) 3.373 . 4_564
H(12) H(1) 2.464 . 4_554
H(12) H(2) 3.496 . 4_564
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(1) S(1) C(2) C(3) -1.3(3) . . . .
C(2) S(1) C(1) S(2) 3.9(2) . . . .
C(2) S(1) C(1) C(1) -174.9(3) . . . 3_666
C(1) S(2) C(3) C(2) 3.8(3) . . . .
C(1) S(2) C(3) C(4) -173.3(2) . . . .
C(3) S(2) C(1) S(1) -4.6(2) . . . .
C(3) S(2) C(1) C(1) 174.2(3) . . . 3_666
C(4) S(3) C(7) C(6) -1.1(2) . . . .
C(4) S(3) C(7) C(8) 179.3(2) . . . .
C(7) S(3) C(4) C(3) -177.0(2) . . . .
C(7) S(3) C(4) C(5) 1.1(2) . . . .
S(1) C(1) C(1) S(2) -1.3(4) . . 3_666 3_666
S(2) C(1) C(1) S(1) 1.3(4) . . 3_666 3_666
S(1) C(2) C(3) S(2) -1.7(4) . . . .
S(1) C(2) C(3) C(4) 175.0(2) . . . .
S(2) C(3) C(4) S(3) 171.94(18) . . . .
S(2) C(3) C(4) C(5) -5.7(4) . . . .
C(2) C(3) C(4) S(3) -4.7(5) . . . .
C(2) C(3) C(4) C(5) 177.7(3) . . . .
S(3) C(4) C(5) C(6) -0.7(4) . . . .
C(3) C(4) C(5) C(6) 177.2(3) . . . .
C(4) C(5) C(6) C(7) -0.2(4) . . . .
C(5) C(6) C(7) S(3) 1.0(4) . . . .
C(5) C(6) C(7) C(8) -179.6(3) . . . .
S(3) C(7) C(8) C(9) -36.8(4) . . . .
S(3) C(7) C(8) C(10) 83.6(3) . . . .
S(3) C(7) C(8) C(11) -157.0(2) . . . .
C(6) C(7) C(8) C(9) 143.8(4) . . . .
C(6) C(7) C(8) C(10) -95.8(4) . . . .
C(6) C(7) C(8) C(11) 23.6(5) . . . .
