#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/55/7205544.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_7205544
loop_
_publ_author_name
'Wright, Iain A.'
'Skabara, Peter J.'
'Forgie, John C.'
'Kanibolotsky, Alexander L.'
'González, Blanca'
'Coles, Simon J.'
'Gambino, Salvatore'
'Samuel, Ifor D. W.'
_publ_section_title
;
 Electronic, redox and charge transport properties of an unusual hybrid
 structure: a bis(septithiophene) bridged by a fused tetrathiafulvalene
 (TTF)
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1462
_journal_paper_doi               10.1039/c0jm02293d
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C43 H42 O S9'
_chemical_formula_weight         863.31
_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                 99.196(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4493(18)
_cell_length_b                   16.6052(16)
_cell_length_c                   14.1055(12)
_cell_measurement_reflns_used    222105
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     4265.7(7)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
'Sheldrick, G.M. (2008). Acta Cryst. A64, 112-1'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-Nonius APEX2 Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1372
_diffrn_reflns_av_sigmaI/netI    0.1340
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            51176
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        negligible
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         9743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.2375
_refine_ls_R_factor_gt           0.1478
_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)+(0.0000P)²+63.1247P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2903
_reflns_number_gt                5462
_reflns_number_total             9743
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            C0JM02293D.TXT
_cod_data_source_block           recoll
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7205544
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
C1 C 0.7112(6) 0.4491(6) -0.0463(7) 0.042(2) Uani 1 1 d . . .
C2 C 0.6143(5) 0.5657(6) -0.0683(6) 0.033(2) Uani 1 1 d . . .
C3 C 0.6445(5) 0.5634(6) -0.1553(6) 0.034(2) Uani 1 1 d . . .
C4 C 0.5589(5) 0.6200(6) -0.0694(6) 0.034(2) Uani 1 1 d . . .
C5 C 0.6135(5) 0.6163(6) -0.2224(6) 0.034(2) Uani 1 1 d . . .
C6 C 0.5142(5) 0.6382(5) 0.0043(6) 0.028(2) Uani 1 1 d . . .
C7 C 0.4550(5) 0.6881(5) -0.0006(6) 0.033(2) Uani 1 1 d . . .
H7 H 0.4361 0.7183 -0.0563 0.039 Uiso 1 1 calc R . .
C8 C 0.4246(5) 0.6906(5) 0.0846(6) 0.034(2) Uani 1 1 d . . .
H8 H 0.3833 0.7226 0.0924 0.040 Uiso 1 1 calc R . .
C9 C 0.4609(5) 0.6418(6) 0.1555(6) 0.035(2) Uani 1 1 d . . .
C10 C 0.4456(5) 0.6230(6) 0.2504(6) 0.035(2) Uani 1 1 d . . .
C11 C 0.4725(6) 0.5630(7) 0.3107(7) 0.043(3) Uani 1 1 d . . .
H11 H 0.5094 0.5267 0.2972 0.051 Uiso 1 1 calc R . .
C12 C 0.4414(6) 0.5589(6) 0.3944(7) 0.042(2) Uani 1 1 d . . .
H12 H 0.4560 0.5205 0.4436 0.050 Uiso 1 1 calc R . .
C13 C 0.3882(5) 0.6148(6) 0.3990(6) 0.034(2) Uani 1 1 d . . .
C14 C 0.3495(5) 0.6283(6) 0.4808(6) 0.037(2) Uani 1 1 d . . .
C15 C 0.3176(6) 0.6236(6) 0.6461(7) 0.042(2) Uani 1 1 d . . .
C16 C 0.3190(6) 0.6068(6) 0.7523(7) 0.048(3) Uani 1 1 d . . .
H16A H 0.3648 0.6277 0.7889 0.072 Uiso 1 1 calc R . .
H16B H 0.3162 0.5486 0.7625 0.072 Uiso 1 1 calc R . .
H16C H 0.2771 0.6333 0.7739 0.072 Uiso 1 1 calc R . .
C17 C 0.2669(6) 0.6631(6) 0.5825(7) 0.041(2) Uani 1 1 d . . .
H17 H 0.2238 0.6866 0.5994 0.050 Uiso 1 1 calc R . .
C18 C 0.2846(5) 0.6658(6) 0.4874(7) 0.035(2) Uani 1 1 d . . .
C19 C 0.2360(6) 0.7066(7) 0.4070(7) 0.046(3) Uani 1 1 d . . .
H19A H 0.2665 0.7402 0.3708 0.055 Uiso 1 1 calc R . .
H19B H 0.2019 0.7429 0.4341 0.055 Uiso 1 1 calc R . .
C20 C 0.1909(7) 0.6474(7) 0.3373(7) 0.061(3) Uani 1 1 d . . .
H20A H 0.2229 0.6026 0.3232 0.073 Uiso 1 1 calc R . .
H20B H 0.1510 0.6244 0.3681 0.073 Uiso 1 1 calc R . .
C21 C 0.1579(7) 0.6886(9) 0.2435(9) 0.071(4) Uani 1 1 d . . .
H21A H 0.1305 0.7369 0.2588 0.085 Uiso 1 1 calc R . .
H21B H 0.1983 0.7070 0.2104 0.085 Uiso 1 1 calc R . .
C22 C 0.1069(7) 0.6357(8) 0.1756(9) 0.065(3) Uani 1 1 d . . .
H22A H 0.0648 0.6195 0.2070 0.078 Uiso 1 1 calc R . .
H22B H 0.1334 0.5862 0.1620 0.078 Uiso 1 1 calc R . .
C23 C 0.0779(8) 0.6787(10) 0.0802(10) 0.085(4) Uani 1 1 d . . .
H23A H 0.0549 0.7302 0.0946 0.102 Uiso 1 1 calc R . .
H23B H 0.1199 0.6916 0.0472 0.102 Uiso 1 1 calc R . .
C24 C 0.0237(9) 0.6313(12) 0.0143(11) 0.111(6) Uani 1 1 d . . .
H24A H 0.0462 0.5806 -0.0017 0.167 Uiso 1 1 calc R . .
H24B H 0.0079 0.6622 -0.0446 0.167 Uiso 1 1 calc R . .
H24C H -0.0189 0.6196 0.0455 0.167 Uiso 1 1 calc R . .
C25 C 0.6243(6) 0.6288(6) -0.3198(7) 0.038(2) Uani 1 1 d . . .
C26 C 0.5806(5) 0.6677(6) -0.3936(6) 0.035(2) Uani 1 1 d . . .
H26 H 0.5369 0.6956 -0.3862 0.042 Uiso 1 1 calc R . .
C27 C 0.6077(6) 0.6619(6) -0.4822(6) 0.039(2) Uani 1 1 d . . .
H27 H 0.5834 0.6857 -0.5399 0.046 Uiso 1 1 calc R . .
C28 C 0.6706(5) 0.6202(5) -0.4776(6) 0.032(2) Uani 1 1 d . . .
C29 C 0.7159(5) 0.6022(6) -0.5491(7) 0.036(2) Uani 1 1 d . . .
C30 C 0.7831(5) 0.5678(6) -0.5384(7) 0.041(2) Uani 1 1 d . . .
H30 H 0.8080 0.5482 -0.4788 0.049 Uiso 1 1 calc R . .
C31 C 0.8126(6) 0.5639(7) -0.6253(7) 0.054(3) Uani 1 1 d . . .
H31 H 0.8597 0.5422 -0.6288 0.065 Uiso 1 1 calc R . .
C32 C 0.7676(5) 0.5940(6) -0.7032(7) 0.041(2) Uani 1 1 d . . .
C33 C 0.7796(5) 0.5994(6) -0.8024(7) 0.036(2) Uani 1 1 d . . .
C34 C 0.7882(5) 0.6495(6) -0.9674(7) 0.038(2) Uani 1 1 d . . .
C35 C 0.7814(7) 0.6964(7) -1.0578(7) 0.053(3) Uani 1 1 d . . .
H35A H 0.8102 0.7461 -1.0465 0.079 Uiso 1 1 calc R . .
H35B H 0.7298 0.7099 -1.0796 0.079 Uiso 1 1 calc R . .
H35C H 0.7999 0.6642 -1.1070 0.079 Uiso 1 1 calc R . .
C36 C 0.8274(5) 0.5809(6) -0.9427(7) 0.038(2) Uani 1 1 d . . .
H36 H 0.8548 0.5550 -0.9854 0.046 Uiso 1 1 calc R . .
C37 C 0.8244(5) 0.5505(6) -0.8489(7) 0.036(2) Uani 1 1 d . . .
C38 C 0.8595(6) 0.4740(6) -0.8114(7) 0.043(3) Uani 1 1 d . . .
H38A H 0.8490 0.4320 -0.8615 0.052 Uiso 1 1 calc R . .
H38B H 0.8375 0.4565 -0.7553 0.052 Uiso 1 1 calc R . .
C39 C 0.9430(6) 0.4810(7) -0.7815(8) 0.048(3) Uani 1 1 d . . .
H39A H 0.9657 0.4965 -0.8378 0.058 Uiso 1 1 calc R . .
H39B H 0.9541 0.5237 -0.7323 0.058 Uiso 1 1 calc R . .
C40 C 0.9757(6) 0.4013(8) -0.7409(10) 0.063(3) Uani 1 1 d . . .
H40A H 0.9570 0.3896 -0.6804 0.076 Uiso 1 1 calc R . .
H40B H 0.9586 0.3577 -0.7869 0.076 Uiso 1 1 calc R . .
C41 C 1.0592(7) 0.4005(9) -0.7211(12) 0.088(5) Uani 1 1 d . . .
H41A H 1.0767 0.4457 -0.6776 0.106 Uiso 1 1 calc R . .
H41B H 1.0781 0.4090 -0.7821 0.106 Uiso 1 1 calc R . .
C42 C 1.0911(8) 0.3204(9) -0.6747(14) 0.104(6) Uani 1 1 d . . .
H42A H 1.0707 0.3104 -0.6150 0.125 Uiso 1 1 calc R . .
H42B H 1.1451 0.3252 -0.6575 0.125 Uiso 1 1 calc R . .
C43 C 1.0723(8) 0.2478(9) -0.7445(13) 0.104(6) Uani 1 1 d . . .
H43A H 1.0191 0.2391 -0.7559 0.156 Uiso 1 1 calc R . .
H43B H 1.0970 0.1993 -0.7158 0.156 Uiso 1 1 calc R . .
H43C H 1.0891 0.2594 -0.8056 0.156 Uiso 1 1 calc R . .
O1 O 0.7493(4) 0.3936(4) -0.0165(5) 0.0510(19) Uani 1 1 d . . .
S1 S 0.54405(14) 0.67142(15) -0.17891(16) 0.0347(6) Uani 1 1 d . . .
S2 S 0.64796(14) 0.49555(15) 0.01970(16) 0.0358(6) Uani 1 1 d . . .
S3 S 0.71364(14) 0.49300(15) -0.16154(17) 0.0374(6) Uani 1 1 d . . .
S4 S 0.53363(13) 0.59344(16) 0.11609(16) 0.0363(6) Uani 1 1 d . . .
S5 S 0.37748(14) 0.67552(15) 0.29780(16) 0.0338(5) Uani 1 1 d . . .
S6 S 0.38850(15) 0.58889(16) 0.59054(17) 0.0394(6) Uani 1 1 d . . .
S7 S 0.70002(14) 0.58675(16) -0.36066(16) 0.0379(6) Uani 1 1 d . . .
S8 S 0.68582(14) 0.62611(16) -0.66908(17) 0.0386(6) Uani 1 1 d . . .
S9 S 0.74474(15) 0.68027(16) -0.87267(17) 0.0412(6) Uani 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 0.0033 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'
O O 0.0106 0.0060 '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
O1 C1 S2 123.2(8) . . ?
O1 C1 S3 122.4(8) . . ?
S2 C1 S3 114.4(6) . . ?
C4 C2 C3 113.8(8) . . ?
C4 C2 S2 129.3(7) . . ?
C3 C2 S2 116.8(7) . . ?
C5 C3 C2 113.9(8) . . ?
C5 C3 S3 129.3(7) . . ?
C2 C3 S3 116.8(7) . . ?
C2 C4 C6 129.6(8) . . ?
C2 C4 S1 110.2(7) . . ?
C6 C4 S1 120.2(7) . . ?
C3 C5 C25 131.1(9) . . ?
C3 C5 S1 110.1(7) . . ?
C25 C5 S1 118.6(7) . . ?
C7 C6 C4 129.0(8) . . ?
C7 C6 S4 110.8(7) . . ?
C4 C6 S4 120.2(7) . . ?
C6 C7 C8 113.6(8) . . ?
C9 C8 C7 112.9(9) . . ?
C8 C9 C10 131.0(9) . . ?
C8 C9 S4 110.6(7) . . ?
C10 C9 S4 118.3(7) . . ?
C11 C10 C9 129.4(9) . . ?
C11 C10 S5 109.9(7) . . ?
C9 C10 S5 120.4(7) . . ?
C10 C11 C12 114.2(9) . . ?
C13 C12 C11 113.9(9) . . ?
C12 C13 C14 126.0(9) . . ?
C12 C13 S5 110.2(7) . . ?
C14 C13 S5 123.6(7) . . ?
C18 C14 C13 131.7(9) . . ?
C18 C14 S6 110.9(7) . . ?
C13 C14 S6 117.5(7) . . ?
C17 C15 C16 130.0(10) . . ?
C17 C15 S6 110.6(7) . . ?
C16 C15 S6 119.4(8) . . ?
C15 C17 C18 113.5(9) . . ?
C14 C18 C17 112.5(9) . . ?
C14 C18 C19 125.7(9) . . ?
C17 C18 C19 121.8(9) . . ?
C18 C19 C20 113.2(9) . . ?
C21 C20 C19 111.6(10) . . ?
C22 C21 C20 114.2(11) . . ?
C21 C22 C23 112.2(12) . . ?
C24 C23 C22 114.0(14) . . ?
C26 C25 C5 129.7(9) . . ?
C26 C25 S7 110.1(7) . . ?
C5 C25 S7 120.1(8) . . ?
C25 C26 C27 112.8(9) . . ?
C28 C27 C26 114.5(9) . . ?
C27 C28 C29 131.7(8) . . ?
C27 C28 S7 110.2(7) . . ?
C29 C28 S7 118.0(7) . . ?
C30 C29 C28 129.3(9) . . ?
C30 C29 S8 110.4(7) . . ?
C28 C29 S8 120.2(7) . . ?
C29 C30 C31 113.2(9) . . ?
C32 C31 C30 114.3(10) . . ?
C31 C32 C33 129.2(9) . . ?
C31 C32 S8 109.4(8) . . ?
C33 C32 S8 121.4(8) . . ?
C37 C33 C32 127.5(9) . . ?
C37 C33 S9 112.2(7) . . ?
C32 C33 S9 119.9(8) . . ?
C36 C34 C35 128.7(9) . . ?
C36 C34 S9 109.9(7) . . ?
C35 C34 S9 121.4(8) . . ?
C34 C36 C37 115.8(9) . . ?
C33 C37 C36 110.1(9) . . ?
C33 C37 C38 126.1(9) . . ?
C36 C37 C38 123.7(8) . . ?
C37 C38 C39 113.2(9) . . ?
C40 C39 C38 110.9(9) . . ?
C41 C40 C39 113.9(10) . . ?
C40 C41 C42 112.9(12) . . ?
C41 C42 C43 111.4(14) . . ?
C4 S1 C5 92.0(5) . . ?
C2 S2 C1 96.1(5) . . ?
C3 S3 C1 95.9(5) . . ?
C6 S4 C9 92.0(4) . . ?
C13 S5 C10 91.8(5) . . ?
C14 S6 C15 92.5(5) . . ?
C25 S7 C28 92.3(5) . . ?
C32 S8 C29 92.5(5) . . ?
C33 S9 C34 92.1(5) . . ?
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
C1 O1 1.193(12) . ?
C1 S2 1.780(10) . ?
C1 S3 1.789(10) . ?
C2 C4 1.361(13) . ?
C2 C3 1.428(12) . ?
C2 S2 1.743(9) . ?
C3 C5 1.350(13) . ?
C3 S3 1.743(9) . ?
C4 C6 1.458(13) . ?
C4 S1 1.747(9) . ?
C5 C25 1.434(12) . ?
C5 S1 1.763(9) . ?
C6 C7 1.363(13) . ?
C6 S4 1.728(9) . ?
C7 C8 1.405(12) . ?
C8 C9 1.375(13) . ?
C9 C10 1.445(12) . ?
C9 S4 1.730(9) . ?
C10 C11 1.353(13) . ?
C10 S5 1.748(9) . ?
C11 C12 1.394(13) . ?
C12 C13 1.359(13) . ?
C13 C14 1.468(13) . ?
C13 S5 1.733(9) . ?
C14 C18 1.366(13) . ?
C14 S6 1.728(9) . ?
C15 C17 1.357(14) . ?
C15 C16 1.519(13) . ?
C15 S6 1.729(10) . ?
C17 C18 1.431(13) . ?
C18 C19 1.491(13) . ?
C19 C20 1.537(15) . ?
C20 C21 1.527(16) . ?
C21 C22 1.512(17) . ?
C22 C23 1.542(17) . ?
C23 C24 1.478(19) . ?
C25 C26 1.372(13) . ?
C25 S7 1.740(10) . ?
C26 C27 1.421(12) . ?
C27 C28 1.344(13) . ?
C28 C29 1.440(12) . ?
C28 S7 1.743(9) . ?
C29 C30 1.351(13) . ?
C29 S8 1.740(10) . ?
C30 C31 1.420(13) . ?
C31 C32 1.362(14) . ?
C32 C33 1.454(13) . ?
C32 S8 1.738(10) . ?
C33 C37 1.395(13) . ?
C33 S9 1.730(10) . ?
C34 C36 1.365(14) . ?
C34 C35 1.482(13) . ?
C34 S9 1.740(10) . ?
C36 C37 1.426(12) . ?
C37 C38 1.484(14) . ?
C38 C39 1.535(14) . ?
C39 C40 1.528(15) . ?
C40 C41 1.521(16) . ?
C41 C42 1.555(19) . ?
C42 C43 1.56(2) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653737
