#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/57/1515767.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_1515767
loop_
_publ_author_name
'Kang, Myeong Jin'
'Yamamoto, Tatsuya'
'Shinamura, Shoji'
'Miyazaki, Eigo'
'Takimiya, Kazuo'
_publ_section_title
;
 Unique three-dimensional (3D) molecular array in dimethyl-DNTT crystals:
 a new approach to 3D organic semiconductors
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              179
_journal_paper_doi               10.1039/c0sc00156b
_journal_volume                  1
_journal_year                    2010
_chemical_formula_moiety         'C24 H16 S2'
_chemical_formula_sum            'C24 H16 S2'
_chemical_formula_weight         368.49
_chemical_name_common            3,10-DMeDNTT
_chemical_name_systematic
;
3,10-DMeDNTT
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 97.9240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.148(2)
_cell_length_b                   7.535(3)
_cell_length_c                   18.559(7)
_cell_measurement_reflns_used    2149
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     851.5(5)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            1839
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.50
_diffrn_standards_number         6211
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0395
_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)+(0.0657P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1146
_reflns_number_gt                1469
_reflns_number_total             1839
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00156b.txt
_cod_data_source_block           3,10-DMeDNTT
_cod_database_code               1515767
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
S1 S 0.19899(7) -0.12150(6) 0.46100(2) 0.04057(18) Uani 1 1 d
C1 C 0.3336(3) -0.0819(2) 0.38542(9) 0.0339(4) Uani 1 1 d
C2 C 0.2553(3) -0.12327(19) 0.31444(9) 0.0358(4) Uani 1 1 d
C3 C 0.3827(3) -0.0828(2) 0.25953(9) 0.0339(4) Uani 1 1 d
C4 C 0.3101(3) -0.1233(2) 0.18518(9) 0.0398(4) Uani 1 1 d
C5 C 0.4349(3) -0.0824(2) 0.13263(9) 0.0427(4) Uani 1 1 d
C6 C 0.6432(3) 0.0003(2) 0.14903(9) 0.0382(4) Uani 1 1 d
C7 C 0.7173(3) 0.0401(2) 0.22029(9) 0.0369(4) Uani 1 1 d
C8 C 0.5928(2) 0.00010(19) 0.27731(8) 0.0331(4) Uani 1 1 d
C9 C 0.6693(2) 0.0411(2) 0.35066(8) 0.0346(4) Uani 1 1 d
C10 C 0.5437(2) 0.00154(19) 0.40443(8) 0.0332(3) Uani 1 1 d
C11 C 0.4174(2) -0.0287(2) 0.51819(8) 0.0352(4) Uani 1 1 d
C12 C 0.7758(3) 0.0434(3) 0.08918(10) 0.0486(4) Uani 1 1 d
H1 H 0.1159 -0.1798 0.3036 0.043 Uiso 1 1 d
H2 H 0.1708 -0.1783 0.1722 0.047 Uiso 1 1 d
H3 H 0.3843 -0.1127 0.0826 0.051 Uiso 1 1 d
H4 H 0.8587 0.0941 0.2321 0.045 Uiso 1 1 d
H5 H 0.8090 0.0961 0.3632 0.041 Uiso 1 1 d
H6 H 0.9074 0.1034 0.1089 0.058 Uiso 1 1 d
H7 H 0.8135 -0.0633 0.0664 0.058 Uiso 1 1 d
H8 H 0.6932 0.1174 0.0542 0.058 Uiso 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0329(3) 0.0501(3) 0.0369(3) -0.00116(17) -0.00168(18) -0.00971(16)
C1 0.0304(8) 0.0324(8) 0.0369(8) 0.0015(6) -0.0020(6) -0.0002(6)
C2 0.0291(8) 0.0356(9) 0.0404(9) -0.0010(6) -0.0034(7) -0.0037(6)
C3 0.0323(8) 0.0310(7) 0.0360(8) -0.0008(6) -0.0036(6) 0.0018(6)
C4 0.0359(9) 0.0409(9) 0.0394(9) -0.0042(7) -0.0058(7) -0.0033(6)
C5 0.0470(10) 0.0444(9) 0.0342(9) -0.0045(7) -0.0034(7) 0.0022(7)
C6 0.0408(9) 0.0350(8) 0.0376(9) -0.0003(6) 0.0008(7) 0.0025(7)
C7 0.0342(8) 0.0346(8) 0.0405(9) 0.0011(7) 0.0004(7) 0.0002(6)
C8 0.0322(8) 0.0291(8) 0.0360(8) -0.0002(6) -0.0025(6) 0.0000(6)
C9 0.0291(8) 0.0341(8) 0.0382(9) 0.0007(6) -0.0038(6) -0.0030(6)
C10 0.0309(8) 0.0313(8) 0.0348(8) 0.0009(6) -0.0046(6) -0.0004(6)
C11 0.0325(8) 0.0353(8) 0.0355(8) 0.0000(6) -0.0036(6) -0.0021(6)
C12 0.0524(11) 0.0534(11) 0.0397(10) 0.0007(8) 0.0057(8) 0.0010(9)
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'
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
_geom_angle_publ_flag
C11 S1 C1 90.58(8) . . yes
C2 C1 C10 121.24(15) . . yes
C2 C1 S1 126.02(13) . . yes
C10 C1 S1 112.74(12) . . yes
C1 C2 C3 119.39(15) . . yes
C2 C3 C4 121.74(15) . . yes
C2 C3 C8 120.27(14) . . yes
C4 C3 C8 117.99(15) . . yes
C5 C4 C3 121.01(16) . . yes
C4 C5 C6 121.91(15) . . yes
C7 C6 C5 118.23(15) . . yes
C7 C6 C12 121.61(15) . . yes
C5 C6 C12 120.15(15) . . yes
C6 C7 C8 122.02(15) . . yes
C9 C8 C7 121.97(14) . . yes
C9 C8 C3 119.20(14) . . yes
C7 C8 C3 118.84(15) . . yes
C10 C9 C8 120.41(13) . . yes
C9 C10 C1 119.49(14) . . yes
C9 C10 C11 131.38(14) . 3_656 yes
C1 C10 C11 109.13(14) . 3_656 yes
C11 C11 C10 114.59(17) 3_656 3_656 yes
C11 C11 S1 112.96(16) 3_656 . yes
C10 C11 S1 132.45(12) 3_656 . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C11 1.7392(16) . yes
S1 C1 1.7495(18) . yes
C1 C2 1.374(2) . yes
C1 C10 1.437(2) . yes
C2 C3 1.402(2) . yes
C3 C4 1.423(2) . yes
C3 C8 1.431(2) . yes
C4 C5 1.357(2) . yes
C5 C6 1.419(2) . yes
C6 C7 1.371(2) . yes
C6 C12 1.501(2) . yes
C7 C8 1.421(2) . yes
C8 C9 1.412(2) . yes
C9 C10 1.376(2) . yes
C10 C11 1.438(2) 3_656 yes
C11 C11 1.365(3) 3_656 yes
C11 C10 1.438(2) 3_656 yes
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_4
_geom_torsion_publ_flag
C11 S1 C1 C2 179.97(15) . yes
C11 S1 C1 C10 0.03(12) . yes
C10 C1 C2 C3 -0.2(2) . yes
S1 C1 C2 C3 179.90(11) . yes
C1 C2 C3 C4 179.77(14) . yes
C1 C2 C3 C8 0.3(2) . yes
C2 C3 C4 C5 179.64(15) . yes
C8 C3 C4 C5 -0.8(2) . yes
C3 C4 C5 C6 0.7(3) . yes
C4 C5 C6 C7 -0.5(3) . yes
C4 C5 C6 C12 -179.93(16) . yes
C5 C6 C7 C8 0.4(2) . yes
C12 C6 C7 C8 179.89(14) . yes
C6 C7 C8 C9 179.97(14) . yes
C6 C7 C8 C3 -0.6(2) . yes
C2 C3 C8 C9 -0.2(2) . yes
C4 C3 C8 C9 -179.78(14) . yes
C2 C3 C8 C7 -179.69(14) . yes
C4 C3 C8 C7 0.8(2) . yes
C7 C8 C9 C10 179.57(14) . yes
C3 C8 C9 C10 0.1(2) . yes
C8 C9 C10 C1 -0.1(2) . yes
C8 C9 C10 C11 179.98(15) 3_656 yes
C2 C1 C10 C9 0.1(2) . yes
S1 C1 C10 C9 -179.99(12) . yes
C2 C1 C10 C11 -179.96(14) 3_656 yes
S1 C1 C10 C11 -0.02(17) 3_656 yes
C1 S1 C11 C11 -0.04(17) 3_656 yes
C1 S1 C11 C10 180.00(17) 3_656 yes
