#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/15/4001536.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_4001536
loop_
_publ_author_name
'Pan, Hualong'
'Li, Yuning'
'Wu, Yiliang'
'Liu, Ping'
'Ong, Beng S.'
'Zhu, Shiping'
'Xu, Gu'
_publ_section_title
;
 Synthesis and Thin-Film Transistor Performance of
 Poly(4,8-didodecylbenzo[1,2-b:4,5-b‘]dithiophene)
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3237
_journal_paper_doi               10.1021/cm0602592
_journal_volume                  18
_journal_year                    2006
_chemical_formula_sum            'C34 H54 S2'
_chemical_formula_weight         526.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.1960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.4080(5)
_cell_length_b                   4.83790(10)
_cell_length_c                   17.0953(4)
_cell_measurement_reflns_used    4524
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.03
_cell_measurement_theta_min      4.40
_cell_volume                     1661.70(7)
_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 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'cross-coupled parallel focusing mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10253
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_min         4.40
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  0.9300
_exptl_absorpt_correction_T_min  0.6719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             580
_exptl_crystal_size_max          10.00
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         2848
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0620
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1230P)²+0.2786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2188
_reflns_number_gt                2161
_reflns_number_total             2848
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm0602592si20060202_115154.cif
_cod_data_source_block           th7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1661.70(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4001536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.46436(5) 0.6253(2) 0.62290(7) 0.1010(5) Uani 0.540(3) 1 d P A 1
C3 C 0.58258(7) 0.9537(3) 0.68375(8) 0.1069(6) Uani 0.540(3) 1 d P A 1
H3A H 0.6213 1.0353 0.7192 0.128 Uiso 0.540(3) 1 calc PR A 1
S2 S 0.58258(7) 0.9537(3) 0.68375(8) 0.1069(6) Uani 0.460(3) 1 d P A 2
C1 C 0.46436(5) 0.6253(2) 0.62290(7) 0.1010(5) Uani 0.460(3) 1 d P A 2
H1A H 0.4298 0.5056 0.6208 0.121 Uiso 0.460(3) 1 calc PR A 2
C2 C 0.53244(15) 0.7251(7) 0.6973(2) 0.1016(8) Uani 1 1 d . . .
C4 C 0.53953(11) 0.9891(4) 0.58354(16) 0.0805(7) Uani 1 1 d . . .
C5 C 0.48139(11) 0.8246(4) 0.55168(17) 0.0803(7) Uani 1 1 d . . .
C6 C 0.55896(11) 1.1703(4) 0.53183(17) 0.0802(7) Uani 1 1 d . . .
C7 C 0.62159(11) 1.3394(5) 0.56583(18) 0.0914(7) Uani 1 1 d . . .
H7A H 0.6280 1.3901 0.6230 0.110 Uiso 1 1 calc R A .
H7B H 0.6163 1.5085 0.5337 0.110 Uiso 1 1 calc R . .
C8 C 0.68339(11) 1.1877(5) 0.5635(2) 0.0966(8) Uani 1 1 d . A .
H8A H 0.6882 1.0178 0.5952 0.116 Uiso 1 1 calc R . .
H8B H 0.6767 1.1375 0.5063 0.116 Uiso 1 1 calc R . .
C9 C 0.74699(12) 1.3492(6) 0.5974(2) 0.1029(9) Uani 1 1 d . . .
H9A H 0.7415 1.5230 0.5675 0.123 Uiso 1 1 calc R A .
H9B H 0.7548 1.3919 0.6555 0.123 Uiso 1 1 calc R . .
C10 C 0.80719(12) 1.2043(6) 0.5915(2) 0.1055(9) Uani 1 1 d . A .
H10A H 0.8134 1.0350 0.6237 0.127 Uiso 1 1 calc R . .
H10B H 0.7978 1.1519 0.5338 0.127 Uiso 1 1 calc R . .
C11 C 0.87132(13) 1.3597(6) 0.6200(2) 0.1116(10) Uani 1 1 d . . .
H11A H 0.8645 1.5337 0.5901 0.134 Uiso 1 1 calc R A .
H11B H 0.8822 1.4026 0.6787 0.134 Uiso 1 1 calc R . .
C12 C 0.92958(12) 1.2196(7) 0.6095(2) 0.1124(10) Uani 1 1 d . A .
H12A H 0.9360 1.0459 0.6396 0.135 Uiso 1 1 calc R . .
H12B H 0.9180 1.1748 0.5509 0.135 Uiso 1 1 calc R . .
C13 C 0.99418(13) 1.3651(7) 0.6361(2) 0.1186(10) Uani 1 1 d . . .
H13A H 0.9876 1.5410 0.6072 0.142 Uiso 1 1 calc R A .
H13B H 1.0065 1.4051 0.6951 0.142 Uiso 1 1 calc R . .
C14 C 1.05107(13) 1.2261(8) 0.6231(2) 0.1221(11) Uani 1 1 d . A .
H14A H 1.0572 1.0498 0.6518 0.147 Uiso 1 1 calc R . .
H14B H 1.0384 1.1861 0.5641 0.147 Uiso 1 1 calc R . .
C15 C 1.11636(14) 1.3642(8) 0.6490(3) 0.1303(12) Uani 1 1 d . . .
H15A H 1.1100 1.5436 0.6221 0.156 Uiso 1 1 calc R A .
H15B H 1.1300 1.3973 0.7085 0.156 Uiso 1 1 calc R . .
C16 C 1.17189(14) 1.2285(10) 0.6329(3) 0.1430(14) Uani 1 1 d . A .
H16A H 1.1779 1.0493 0.6600 0.172 Uiso 1 1 calc R . .
H16B H 1.1577 1.1939 0.5734 0.172 Uiso 1 1 calc R . .
C17 C 1.23738(17) 1.3576(11) 0.6569(3) 0.1617(17) Uani 1 1 d . . .
H17A H 1.2316 1.5416 0.6330 0.194 Uiso 1 1 calc R A .
H17B H 1.2537 1.3794 0.7170 0.194 Uiso 1 1 calc R . .
C18 C 1.28904(18) 1.2202(14) 0.6341(3) 0.192(2) Uani 1 1 d . A .
H18A H 1.3293 1.3263 0.6542 0.288 Uiso 1 1 calc R . .
H18B H 1.2751 1.2043 0.5746 0.288 Uiso 1 1 calc R . .
H18C H 1.2968 1.0392 0.6586 0.288 Uiso 1 1 calc R . .
H2A H 0.5462(15) 0.637(7) 0.748(2) 0.118(10) Uiso 1 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 0.0181 0.0091 '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 0.3331 0.5567 '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
C2 S1 C5 92.05(15) .
C2 C3 C4 93.40(17) .
C2 C3 H3A 133.3 .
C4 C3 H3A 133.3 .
C3 C2 S1 123.2(2) .
C3 C2 H2A 116(2) .
S1 C2 H2A 120(2) .
C6 C4 C5 121.3(2) .
C6 C4 C3 122.48(19) .
C5 C4 C3 116.23(19) .
C6 C5 C4 122.4(2) 3_676
C6 C5 S1 122.55(18) 3_676
C4 C5 S1 115.0(2) .
C5 C6 C4 116.3(2) 3_676
C5 C6 C7 122.8(2) 3_676
C4 C6 C7 120.9(2) .
C6 C7 C8 113.18(19) .
C6 C7 H7A 108.9 .
C8 C7 H7A 108.9 .
C6 C7 H7B 108.9 .
C8 C7 H7B 108.9 .
H7A C7 H7B 107.8 .
C9 C8 C7 114.8(2) .
C9 C8 H8A 108.6 .
C7 C8 H8A 108.6 .
C9 C8 H8B 108.6 .
C7 C8 H8B 108.6 .
H8A C8 H8B 107.6 .
C10 C9 C8 114.6(2) .
C10 C9 H9A 108.6 .
C8 C9 H9A 108.6 .
C10 C9 H9B 108.6 .
C8 C9 H9B 108.6 .
H9A C9 H9B 107.6 .
C11 C10 C9 117.2(2) .
C11 C10 H10A 108.0 .
C9 C10 H10A 108.0 .
C11 C10 H10B 108.0 .
C9 C10 H10B 108.0 .
H10A C10 H10B 107.2 .
C12 C11 C10 116.6(3) .
C12 C11 H11A 108.1 .
C10 C11 H11A 108.1 .
C12 C11 H11B 108.2 .
C10 C11 H11B 108.1 .
H11A C11 H11B 107.3 .
C13 C12 C11 118.8(3) .
C13 C12 H12A 107.6 .
C11 C12 H12A 107.6 .
C13 C12 H12B 107.6 .
C11 C12 H12B 107.6 .
H12A C12 H12B 107.0 .
C14 C13 C12 118.1(3) .
C14 C13 H13A 107.8 .
C12 C13 H13A 107.8 .
C14 C13 H13B 107.8 .
C12 C13 H13B 107.8 .
H13A C13 H13B 107.1 .
C15 C14 C13 119.7(3) .
C15 C14 H14A 107.4 .
C13 C14 H14A 107.4 .
C15 C14 H14B 107.4 .
C13 C14 H14B 107.4 .
H14A C14 H14B 106.9 .
C16 C15 C14 119.2(3) .
C16 C15 H15A 107.5 .
C14 C15 H15A 107.5 .
C16 C15 H15B 107.5 .
C14 C15 H15B 107.5 .
H15A C15 H15B 107.0 .
C17 C16 C15 121.3(4) .
C17 C16 H16A 107.0 .
C15 C16 H16A 107.0 .
C17 C16 H16B 107.0 .
C15 C16 H16B 107.0 .
H16A C16 H16B 106.8 .
C18 C17 C16 118.4(4) .
C18 C17 H17A 107.7 .
C16 C17 H17A 107.7 .
C18 C17 H17B 107.7 .
C16 C17 H17B 107.7 .
H17A C17 H17B 107.1 .
C17 C18 H18A 109.5 .
C17 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
C17 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C2 1.641(4) .
S1 C5 1.689(3) .
C3 C2 1.613(3) .
C3 C4 1.650(3) .
C3 H3A 0.9300 .
C2 H2A 0.92(3) .
C4 C6 1.406(3) .
C4 C5 1.418(3) .
C5 C6 1.390(3) 3_676
C6 C5 1.390(3) 3_676
C6 C7 1.505(3) .
C7 C8 1.525(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.502(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.501(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.492(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.484(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.477(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.474(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.473(4) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.465(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.458(5) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.454(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
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_4
C4 C3 C2 S1 -2.7(2) . .
C5 S1 C2 C3 3.5(2) . .
C2 C3 C4 C6 -179.38(19) . .
C2 C3 C4 C5 0.34(19) . .
C6 C4 C5 C6 0.9(3) . 3_676
C3 C4 C5 C6 -178.84(16) . 3_676
C6 C4 C5 S1 -178.42(15) . .
C3 C4 C5 S1 1.9(2) . .
C2 S1 C5 C6 177.79(19) . 3_676
C2 S1 C5 C4 -2.91(18) . .
C5 C4 C6 C5 -0.8(3) . 3_676
C3 C4 C6 C5 178.88(16) . 3_676
C5 C4 C6 C7 -178.64(18) . .
C3 C4 C6 C7 1.1(3) . .
C5 C6 C7 C8 -90.4(3) 3_676 .
C4 C6 C7 C8 87.2(3) . .
C6 C7 C8 C9 -179.7(2) . .
C7 C8 C9 C10 -177.4(3) . .
C8 C9 C10 C11 176.9(3) . .
C9 C10 C11 C12 -176.8(3) . .
C10 C11 C12 C13 179.6(3) . .
C11 C12 C13 C14 -178.4(3) . .
C12 C13 C14 C15 -179.9(3) . .
C13 C14 C15 C16 -177.7(4) . .
C14 C15 C16 C17 179.6(4) . .
C15 C16 C17 C18 -176.0(5) . .
