#------------------------------------------------------------------------------
#$Date: 2018-09-26 06:29:44 +0300 (Wed, 26 Sep 2018) $
#$Revision: 211175 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/00/02/8000206.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_8000206
loop_
_publ_author_name
'Nicolini, Tommaso'
'Famulari, Antonino'
'Gatti, Teresa'
'Martí-Rujas, Javier'
'Villafiorita-Monteleone, Francesca'
'Canesi, Eleonora V.'
'Meinardi, Francesco'
'Botta, Chiara'
'Parisini, Emilio'
'Meille, Stefano Valdo'
'Bertarelli, Chiara'
_publ_section_title
;
 Structure--Photoluminescence Correlation for Two Crystalline Polymorphs
 of a Thiophene--Phenylene Co-Oligomer with Bulky Terminal Substituents
;
_journal_issue                   13
_journal_name_full               'The Journal of Physical Chemistry Letters'
_journal_page_first              2171
_journal_paper_doi               10.1021/jz500925r
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C46 H54 O2 S4'
_chemical_formula_sum            'C46 H54 O2 S4'
_chemical_formula_weight         767.13
_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                113.921(7)
_cell_angle_beta                 100.286(7)
_cell_angle_gamma                93.039(7)
_cell_formula_units_Z            1
_cell_length_a                   5.8691(6)
_cell_length_b                   14.2212(15)
_cell_length_c                   14.2606(14)
_cell_measurement_reflns_used    3645
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      0.877
_cell_measurement_theta_min      0.830
_cell_volume                     1060.1(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11990
_diffrn_reflns_theta_full        67.82
_diffrn_reflns_theta_max         67.82
_diffrn_reflns_theta_min         3.43
_exptl_absorpt_coefficient_mu    2.326
_exptl_absorpt_correction_T_max  0.8769
_exptl_absorpt_correction_T_min  0.8304
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block-needle
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0435
_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)+(0.0932P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                2486
_reflns_number_total             3645
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz500925r_si_001.cif
_cod_data_source_block           'data_4tiof_2nd_xtal_rt_0m'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 8000206--8000207.cif.
;
_cod_original_cell_volume        1060.09(19)
_cod_database_code               8000206
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 0.69009(11) -0.12206(5) 0.66524(5) 0.0448(2) Uani 1 1 d .
S2 S 0.09087(13) -0.34156(6) 0.62254(6) 0.0548(3) Uani 1 1 d .
O1 O 1.3475(3) 0.34914(15) 0.91070(15) 0.0506(5) Uani 1 1 d .
C1 C 1.2129(6) 0.4257(3) 0.8964(3) 0.0703(10) Uani 1 1 d .
H2 H 1.1739 0.4110 0.8231 0.106 Uiso 1 1 calc R
H27 H 1.3030 0.4934 0.9352 0.106 Uiso 1 1 calc R
H1 H 1.0720 0.4239 0.9213 0.106 Uiso 1 1 calc R
C2 C 1.2125(4) 0.2534(2) 0.8754(2) 0.0386(6) Uani 1 1 d .
C3 C 1.1527(4) 0.1861(2) 0.7676(2) 0.0389(6) Uani 1 1 d .
C4 C 0.9855(4) 0.1007(2) 0.7380(2) 0.0407(6) Uani 1 1 d .
H13 H 0.9364 0.0565 0.6669 0.049 Uiso 1 1 calc R
C5 C 0.8886(4) 0.0784(2) 0.80938(19) 0.0384(6) Uani 1 1 d .
C6 C 0.6996(4) -0.0085(2) 0.77531(19) 0.0393(6) Uani 1 1 d .
C7 C 0.4318(4) -0.1760(2) 0.6764(2) 0.0419(6) Uani 1 1 d .
C8 C 0.3310(5) -0.2812(2) 0.6041(2) 0.0431(6) Uani 1 1 d .
C9 C 0.0871(5) -0.4555(2) 0.5141(2) 0.0453(7) Uani 1 1 d .
C10 C 0.9760(4) 0.1393(2) 0.91616(19) 0.0392(6) Uani 1 1 d .
H12 H 0.9223 0.1209 0.9647 0.047 Uiso 1 1 calc R
C11 C 1.1407(4) 0.2268(2) 0.95222(19) 0.0368(6) Uani 1 1 d .
C12 C 1.2527(4) 0.2868(2) 1.0705(2) 0.0437(7) Uani 1 1 d .
C13 C 1.1955(6) 0.3980(2) 1.1160(2) 0.0662(9) Uani 1 1 d .
H3 H 1.2726 0.4380 1.0874 0.099 Uiso 1 1 calc R
H5 H 1.2484 0.4287 1.1911 0.099 Uiso 1 1 calc R
H4 H 1.0296 0.3972 1.0982 0.099 Uiso 1 1 calc R
C14 C 1.1678(5) 0.2334(3) 1.1343(2) 0.0569(8) Uani 1 1 d .
H6 H 1.0027 0.2347 1.1293 0.085 Uiso 1 1 calc R
H7 H 1.2488 0.2694 1.2066 0.085 Uiso 1 1 calc R
H8 H 1.1984 0.1627 1.1071 0.085 Uiso 1 1 calc R
C15 C 1.5183(5) 0.2866(3) 1.0855(2) 0.0635(9) Uani 1 1 d .
H11 H 1.5778 0.3180 1.0449 0.095 Uiso 1 1 calc R
H10 H 1.5517 0.2163 1.0624 0.095 Uiso 1 1 calc R
H9 H 1.5914 0.3252 1.1585 0.095 Uiso 1 1 calc R
C16 C 1.2581(5) 0.1988(2) 0.6802(2) 0.0506(7) Uani 1 1 d .
C17 C 1.3128(6) 0.0919(3) 0.6078(2) 0.0650(9) Uani 1 1 d .
H16 H 1.3796 0.0983 0.5536 0.098 Uiso 1 1 calc R
H14 H 1.1711 0.0435 0.5764 0.098 Uiso 1 1 calc R
H15 H 1.4218 0.0672 0.6482 0.098 Uiso 1 1 calc R
C18 C 1.4901(6) 0.2720(3) 0.7206(3) 0.0747(11) Uani 1 1 d .
H17 H 1.4623 0.3422 0.7571 0.112 Uiso 1 1 calc R
H18 H 1.5574 0.2663 0.6622 0.112 Uiso 1 1 calc R
H19 H 1.5959 0.2532 0.7676 0.112 Uiso 1 1 calc R
C19 C 1.0780(6) 0.2338(3) 0.6141(3) 0.0766(11) Uani 1 1 d .
H20 H 1.0455 0.3014 0.6572 0.115 Uiso 1 1 calc R
H21 H 0.9365 0.1853 0.5867 0.115 Uiso 1 1 calc R
H22 H 1.1388 0.2365 0.5570 0.115 Uiso 1 1 calc R
C20 C 0.3587(4) -0.1083(2) 0.7613(2) 0.0471(7) Uani 1 1 d .
H24 H 0.2223 -0.1230 0.7804 0.057 Uiso 1 1 calc R
C21 C 0.5099(5) -0.0143(2) 0.8170(2) 0.0459(7) Uani 1 1 d .
H23 H 0.4834 0.0392 0.8768 0.055 Uiso 1 1 calc R
C22 C 0.2613(6) -0.4449(2) 0.4666(2) 0.0620(9) Uani 1 1 d .
H26 H 0.2869 -0.4975 0.4059 0.074 Uiso 1 1 calc R
C23 C 0.3993(6) -0.3472(2) 0.5175(2) 0.0619(9) Uani 1 1 d .
H25 H 0.5259 -0.3293 0.4940 0.074 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 0.0181 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'
O O 0.0492 0.0322 '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
_geom_angle_site_symmetry_3
C7 S1 C6 92.59(12) . .
C9 S2 C8 92.69(12) . .
C2 O1 C1 112.3(2) . .
O1 C1 H2 109.5 . .
O1 C1 H27 109.5 . .
H2 C1 H27 109.5 . .
O1 C1 H1 109.5 . .
H2 C1 H1 109.5 . .
H27 C1 H1 109.5 . .
O1 C2 C3 120.8(2) . .
O1 C2 C11 117.1(2) . .
C3 C2 C11 122.1(2) . .
C4 C3 C2 116.4(2) . .
C4 C3 C16 117.8(2) . .
C2 C3 C16 125.9(2) . .
C5 C4 C3 122.9(2) . .
C5 C4 H13 118.5 . .
C3 C4 H13 118.5 . .
C4 C5 C10 118.5(2) . .
C4 C5 C6 121.8(2) . .
C10 C5 C6 119.7(2) . .
C21 C6 C5 129.3(2) . .
C21 C6 S1 109.9(2) . .
C5 C6 S1 120.81(18) . .
C20 C7 C8 129.4(2) . .
C20 C7 S1 110.4(2) . .
C8 C7 S1 120.1(2) . .
C23 C8 C7 129.4(3) . .
C23 C8 S2 109.8(2) . .
C7 C8 S2 120.8(2) . .
C22 C9 C9 129.8(3) . 2_546
C22 C9 S2 110.0(2) . .
C9 C9 S2 120.3(3) 2_546 .
C11 C10 C5 121.9(2) . .
C11 C10 H12 119.1 . .
C5 C10 H12 119.1 . .
C10 C11 C2 117.0(2) . .
C10 C11 C12 120.8(2) . .
C2 C11 C12 122.0(2) . .
C14 C12 C13 107.1(2) . .
C14 C12 C15 107.0(2) . .
C13 C12 C15 110.6(3) . .
C14 C12 C11 111.3(2) . .
C13 C12 C11 112.5(2) . .
C15 C12 C11 108.3(2) . .
C12 C13 H3 109.5 . .
C12 C13 H5 109.5 . .
H3 C13 H5 109.5 . .
C12 C13 H4 109.5 . .
H3 C13 H4 109.5 . .
H5 C13 H4 109.5 . .
C12 C14 H6 109.5 . .
C12 C14 H7 109.5 . .
H6 C14 H7 109.5 . .
C12 C14 H8 109.5 . .
H6 C14 H8 109.5 . .
H7 C14 H8 109.5 . .
C12 C15 H11 109.5 . .
C12 C15 H10 109.5 . .
H11 C15 H10 109.5 . .
C12 C15 H9 109.5 . .
H11 C15 H9 109.5 . .
H10 C15 H9 109.5 . .
C19 C16 C18 110.5(3) . .
C19 C16 C17 108.0(3) . .
C18 C16 C17 105.6(2) . .
C19 C16 C3 109.5(2) . .
C18 C16 C3 114.5(3) . .
C17 C16 C3 108.3(2) . .
C16 C17 H16 109.5 . .
C16 C17 H14 109.5 . .
H16 C17 H14 109.5 . .
C16 C17 H15 109.5 . .
H16 C17 H15 109.5 . .
H14 C17 H15 109.5 . .
C16 C18 H17 109.5 . .
C16 C18 H18 109.5 . .
H17 C18 H18 109.5 . .
C16 C18 H19 109.5 . .
H17 C18 H19 109.5 . .
H18 C18 H19 109.5 . .
C16 C19 H20 109.5 . .
C16 C19 H21 109.5 . .
H20 C19 H21 109.5 . .
C16 C19 H22 109.5 . .
H20 C19 H22 109.5 . .
H21 C19 H22 109.5 . .
C7 C20 C21 113.2(2) . .
C7 C20 H24 123.4 . .
C21 C20 H24 123.4 . .
C6 C21 C20 113.9(2) . .
C6 C21 H23 123.0 . .
C20 C21 H23 123.0 . .
C9 C22 C23 113.8(3) . .
C9 C22 H26 123.1 . .
C23 C22 H26 123.1 . .
C8 C23 C22 113.7(3) . .
C8 C23 H25 123.1 . .
C22 C23 H25 123.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C7 1.724(3) .
S1 C6 1.726(3) .
S2 C9 1.723(3) .
S2 C8 1.726(3) .
O1 C2 1.386(3) .
O1 C1 1.437(4) .
C1 H2 0.9600 .
C1 H27 0.9600 .
C1 H1 0.9600 .
C2 C3 1.407(4) .
C2 C11 1.417(3) .
C3 C4 1.388(4) .
C3 C16 1.553(3) .
C4 C5 1.382(3) .
C4 H13 0.9300 .
C5 C10 1.392(3) .
C5 C6 1.473(4) .
C6 C21 1.366(3) .
C7 C20 1.365(4) .
C7 C8 1.445(4) .
C8 C23 1.359(4) .
C9 C22 1.356(4) .
C9 C9 1.454(5) 2_546
C10 C11 1.387(4) .
C10 H12 0.9300 .
C11 C12 1.544(3) .
C12 C14 1.528(4) .
C12 C13 1.529(4) .
C12 C15 1.535(4) .
C13 H3 0.9600 .
C13 H5 0.9600 .
C13 H4 0.9600 .
C14 H6 0.9600 .
C14 H7 0.9600 .
C14 H8 0.9600 .
C15 H11 0.9600 .
C15 H10 0.9600 .
C15 H9 0.9600 .
C16 C19 1.528(4) .
C16 C18 1.534(4) .
C16 C17 1.542(4) .
C17 H16 0.9600 .
C17 H14 0.9600 .
C17 H15 0.9600 .
C18 H17 0.9600 .
C18 H18 0.9600 .
C18 H19 0.9600 .
C19 H20 0.9600 .
C19 H21 0.9600 .
C19 H22 0.9600 .
C20 C21 1.402(4) .
C20 H24 0.9300 .
C21 H23 0.9300 .
C22 C23 1.402(4) .
C22 H26 0.9300 .
C23 H25 0.9300 .
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
C1 O1 C2 C3 79.6(3) . .
C1 O1 C2 C11 -101.0(3) . .
O1 C2 C3 C4 -169.3(2) . .
C11 C2 C3 C4 11.3(4) . .
O1 C2 C3 C16 11.2(4) . .
C11 C2 C3 C16 -168.2(2) . .
C2 C3 C4 C5 -3.1(4) . .
C16 C3 C4 C5 176.5(2) . .
C3 C4 C5 C10 -5.4(4) . .
C3 C4 C5 C6 175.6(2) . .
C4 C5 C6 C21 -142.6(3) . .
C10 C5 C6 C21 38.4(4) . .
C4 C5 C6 S1 34.7(4) . .
C10 C5 C6 S1 -144.3(2) . .
C7 S1 C6 C21 0.0(2) . .
C7 S1 C6 C5 -177.7(2) . .
C6 S1 C7 C20 0.1(2) . .
C6 S1 C7 C8 -176.8(2) . .
C20 C7 C8 C23 177.5(3) . .
S1 C7 C8 C23 -6.3(5) . .
C20 C7 C8 S2 -3.5(4) . .
S1 C7 C8 S2 172.77(15) . .
C9 S2 C8 C23 0.6(3) . .
C9 S2 C8 C7 -178.6(2) . .
C8 S2 C9 C22 -0.9(3) . .
C8 S2 C9 C9 179.1(3) . 2_546
C4 C5 C10 C11 6.1(4) . .
C6 C5 C10 C11 -174.9(2) . .
C5 C10 C11 C2 1.6(4) . .
C5 C10 C11 C12 -173.9(2) . .
O1 C2 C11 C10 169.9(2) . .
C3 C2 C11 C10 -10.6(4) . .
O1 C2 C11 C12 -14.6(4) . .
C3 C2 C11 C12 164.9(2) . .
C10 C11 C12 C14 3.1(3) . .
C2 C11 C12 C14 -172.2(2) . .
C10 C11 C12 C13 -117.0(3) . .
C2 C11 C12 C13 67.6(3) . .
C10 C11 C12 C15 120.5(3) . .
C2 C11 C12 C15 -54.9(3) . .
C4 C3 C16 C19 73.7(3) . .
C2 C3 C16 C19 -106.7(3) . .
C4 C3 C16 C18 -161.5(3) . .
C2 C3 C16 C18 18.1(4) . .
C4 C3 C16 C17 -43.9(3) . .
C2 C3 C16 C17 135.7(3) . .
C8 C7 C20 C21 176.3(3) . .
S1 C7 C20 C21 -0.3(3) . .
C5 C6 C21 C20 177.4(3) . .
S1 C6 C21 C20 -0.2(3) . .
C7 C20 C21 C6 0.3(4) . .
C9 C9 C22 C23 -179.0(4) 2_546 .
S2 C9 C22 C23 1.1(4) . .
C7 C8 C23 C22 179.0(3) . .
S2 C8 C23 C22 -0.1(4) . .
C9 C22 C23 C8 -0.7(5) . .
