#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:00:41 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180460 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/29/7212925.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_7212925
loop_
_publ_author_name
'Tian, Hongkun'
'Deng, Yunfeng'
'Pan, Feng'
'Huang, Lizhen'
'Yan, Donghang'
'Geng, Yanhou'
'Wang, Fosong'
_publ_section_title
;
 A feasibly synthesized ladder-type conjugated molecule as the novel high
 mobility n-type organic semiconductor
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              7998
_journal_paper_doi               10.1039/c0jm01173h
_journal_volume                  20
_journal_year                    2010
_chemical_formula_sum            'C34 H30 N4 S2'
_chemical_formula_weight         558.74
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.549(2)
_cell_angle_beta                 89.651(2)
_cell_angle_gamma                86.261(2)
_cell_formula_units_Z            1
_cell_length_a                   4.7904(7)
_cell_length_b                   9.2698(14)
_cell_length_c                   16.959(3)
_cell_measurement_reflns_used    2090
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.28
_cell_volume                     724.3(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega 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  0.0130
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3888
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    0.214
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_correction_T_min  0.9504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0693P)²+0.2353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                2299
_reflns_number_total             2619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0jm01173h.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        724.29(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7212925
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
S1 S 0.54465(10) 0.79649(5) 0.35079(3) 0.04259(19) Uani 1 1 d .
N1 N 0.1317(7) 1.5358(2) 0.41939(19) 0.1094(11) Uani 1 1 d .
N2 N 0.7366(6) 1.4528(3) 0.25198(17) 0.0906(8) Uani 1 1 d .
C1 C 0.7412(4) 0.9224(2) 0.28148(12) 0.0419(4) Uani 1 1 d .
C2 C 0.6898(4) 1.0656(2) 0.28759(12) 0.0433(4) Uani 1 1 d .
H2 H 0.7770 1.1480 0.2561 0.052 Uiso 1 1 calc R
C3 C 0.4863(4) 1.0731(2) 0.34813(11) 0.0388(4) Uani 1 1 d .
C4 C 0.3468(4) 1.1854(2) 0.38340(11) 0.0387(4) Uani 1 1 d .
C5 C 0.1551(4) 1.10455(19) 0.44644(11) 0.0362(4) Uani 1 1 d .
C6 C 0.1819(4) 0.94973(19) 0.44828(11) 0.0352(4) Uani 1 1 d .
C7 C 0.3890(4) 0.9362(2) 0.38631(11) 0.0374(4) Uani 1 1 d .
C8 C -0.0284(4) 1.1554(2) 0.49880(11) 0.0370(4) Uani 1 1 d .
H8 H -0.0469 1.2562 0.4982 0.044 Uiso 1 1 calc R
C9 C 0.3863(4) 1.3350(2) 0.36182(13) 0.0464(5) Uani 1 1 d .
C10 C 0.2401(6) 1.4425(2) 0.39650(17) 0.0662(7) Uani 1 1 d .
C11 C 0.5806(5) 1.3990(2) 0.29998(16) 0.0581(6) Uani 1 1 d .
C12 C 0.9212(4) 0.8681(2) 0.22113(12) 0.0474(5) Uani 1 1 d .
H12A H 1.0202 0.7739 0.2491 0.057 Uiso 1 1 calc R
H12B H 1.0596 0.9403 0.2002 0.057 Uiso 1 1 calc R
C13 C 0.7549(4) 0.8456(2) 0.14970(13) 0.0493(5) Uani 1 1 d .
H13A H 0.6194 0.7718 0.1706 0.059 Uiso 1 1 calc R
H13B H 0.6524 0.9393 0.1226 0.059 Uiso 1 1 calc R
C14 C 0.9361(5) 0.7940(3) 0.08732(13) 0.0531(5) Uani 1 1 d .
H14A H 1.0456 0.7030 0.1149 0.064 Uiso 1 1 calc R
H14B H 1.0654 0.8702 0.0643 0.064 Uiso 1 1 calc R
C15 C 0.7680(5) 0.7642(3) 0.01818(14) 0.0608(6) Uani 1 1 d .
H15A H 0.6464 0.6842 0.0412 0.073 Uiso 1 1 calc R
H15B H 0.6498 0.8536 -0.0069 0.073 Uiso 1 1 calc R
C16 C 0.9418(5) 0.7215(3) -0.04730(15) 0.0650(6) Uani 1 1 d .
H16A H 1.0637 0.6337 -0.0222 0.078 Uiso 1 1 calc R
H16B H 1.0593 0.8027 -0.0717 0.078 Uiso 1 1 calc R
C17 C 0.7694(7) 0.6881(4) -0.11420(17) 0.0869(9) Uani 1 1 d .
H17A H 0.6456 0.6112 -0.0903 0.130 Uiso 1 1 calc R
H17B H 0.8916 0.6545 -0.1517 0.130 Uiso 1 1 calc R
H17C H 0.6617 0.7774 -0.1430 0.130 Uiso 1 1 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 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'
N N 0.0061 0.0033 '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
C7 S1 C1 91.65(9) .
C2 C1 C12 128.58(19) .
C2 C1 S1 111.67(15) .
C12 C1 S1 119.59(15) .
C1 C2 C3 111.64(18) .
C1 C2 H2 124.2 .
C3 C2 H2 124.2 .
C7 C3 C2 113.12(16) .
C7 C3 C4 108.24(17) .
C2 C3 C4 138.64(18) .
C9 C4 C3 126.18(18) .
C9 C4 C5 127.35(17) .
C3 C4 C5 106.46(15) .
C8 C5 C6 120.58(17) .
C8 C5 C4 131.31(16) .
C6 C5 C4 108.11(15) .
C8 C6 C5 121.90(16) 2_576
C8 C6 C7 131.94(16) 2_576
C5 C6 C7 106.16(16) .
C3 C7 C6 111.03(16) .
C3 C7 S1 111.91(14) .
C6 C7 S1 137.04(15) .
C6 C8 C5 117.52(16) 2_576
C6 C8 H8 121.2 2_576
C5 C8 H8 121.2 .
C4 C9 C10 124.6(2) .
C4 C9 C11 121.79(18) .
C10 C9 C11 113.64(18) .
N1 C10 C9 174.9(3) .
N2 C11 C9 178.1(3) .
C1 C12 C13 112.96(16) .
C1 C12 H12A 109.0 .
C13 C12 H12A 109.0 .
C1 C12 H12B 109.0 .
C13 C12 H12B 109.0 .
H12A C12 H12B 107.8 .
C14 C13 C12 113.32(17) .
C14 C13 H13A 108.9 .
C12 C13 H13A 108.9 .
C14 C13 H13B 108.9 .
C12 C13 H13B 108.9 .
H13A C13 H13B 107.7 .
C13 C14 C15 113.17(18) .
C13 C14 H14A 108.9 .
C15 C14 H14A 108.9 .
C13 C14 H14B 108.9 .
C15 C14 H14B 108.9 .
H14A C14 H14B 107.8 .
C16 C15 C14 114.6(2) .
C16 C15 H15A 108.6 .
C14 C15 H15A 108.6 .
C16 C15 H15B 108.6 .
C14 C15 H15B 108.6 .
H15A C15 H15B 107.6 .
C15 C16 C17 113.5(2) .
C15 C16 H16A 108.9 .
C17 C16 H16A 108.9 .
C15 C16 H16B 108.9 .
C17 C16 H16B 108.9 .
H16A C16 H16B 107.7 .
C16 C17 H17A 109.5 .
C16 C17 H17B 109.5 .
H17A C17 H17B 109.5 .
C16 C17 H17C 109.5 .
H17A C17 H17C 109.5 .
H17B C17 H17C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C7 1.6973(18) .
S1 C1 1.741(2) .
N1 C10 1.134(3) .
N2 C11 1.138(3) .
C1 C2 1.365(3) .
C1 C12 1.500(2) .
C2 C3 1.424(3) .
C2 H2 0.9300 .
C3 C7 1.372(3) .
C3 C4 1.457(2) .
C4 C9 1.362(3) .
C4 C5 1.483(3) .
C5 C8 1.394(2) .
C5 C6 1.425(2) .
C6 C8 1.384(3) 2_576
C6 C7 1.465(3) .
C8 C6 1.384(3) 2_576
C8 H8 0.9300 .
C9 C10 1.430(3) .
C9 C11 1.431(3) .
C12 C13 1.521(3) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.518(3) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.521(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.504(3) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.516(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
