#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:10:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180379 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/48/7204842.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_7204842
loop_
_publ_author_name
'Peter J. Skabara'
'Rory Berridge'
'Eric J. L. McInnes'
'David P. West'
'Simon J. Coles'
'Michael B. Hursthouse'
'Klaus Müllen'
_publ_section_title
;
 The electroactivity of tetrathiafulvalene vs. polythiophene: synthesis
 and characterisation of a fused thieno--TTF polymer
;
_journal_issue                   13
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              1964
_journal_page_last               1969
_journal_paper_doi               10.1039/b400809j
_journal_volume                  14
_journal_year                    2004
_chemical_formula_sum            'C20 H26 Br2 S7'
_chemical_formula_weight         650.65
_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                96.69(3)
_cell_angle_beta                 98.74(3)
_cell_angle_gamma                104.21(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7910(16)
_cell_length_b                   11.819(2)
_cell_length_c                   15.064(3)
_cell_measurement_reflns_used    14353
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.09
_cell_volume                     1311.8(5)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics    'CAMERON (Watkin, Pearce 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'Phi and Omega scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14353
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    3.654
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.755
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0112(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5919
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.860
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.358
_refine_ls_shift/su_mean         0.019
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                4738
_reflns_number_total             5919
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400809j.txt
_cod_data_source_block           s92
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'multi-scans' was replaced
with 'multi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1311.9(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204842
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.06593(4) 0.86891(3) 0.49339(2) 0.02936(13) Uani 1 1 d . . .
Br2 Br -0.18425(6) 0.43698(3) 0.19855(3) 0.04179(14) Uani 1 1 d . . .
S1 S -0.02018(11) 0.68973(7) 0.31233(6) 0.0273(2) Uani 1 1 d . . .
S2 S -0.18778(11) 0.60520(7) 0.56058(6) 0.02568(19) Uani 1 1 d . . .
S3 S -0.31100(11) 0.39028(7) 0.41446(6) 0.0269(2) Uani 1 1 d . . .
S4 S -0.37561(11) 0.44901(7) 0.69923(6) 0.02660(19) Uani 1 1 d . . .
S5 S -0.49446(11) 0.23894(7) 0.55550(6) 0.02637(19) Uani 1 1 d . . .
S6 S -0.53734(11) 0.31920(8) 0.83879(6) 0.0314(2) Uani 1 1 d . . .
S7 S -0.66708(10) 0.07922(7) 0.67549(7) 0.0302(2) Uani 1 1 d . . .
C1 C -0.0367(4) 0.7195(3) 0.4248(2) 0.0227(6) Uani 1 1 d . . .
C2 C -0.1390(4) 0.5440(3) 0.3054(2) 0.0249(7) Uani 1 1 d . . .
C3 C -0.1884(4) 0.5206(3) 0.3855(2) 0.0232(6) Uani 1 1 d . . .
C4 C -0.1301(4) 0.6223(3) 0.4546(2) 0.0223(6) Uani 1 1 d . . .
C5 C -0.2996(4) 0.4532(3) 0.5283(2) 0.0233(6) Uani 1 1 d . . .
C6 C -0.3753(4) 0.3889(3) 0.5869(2) 0.0229(6) Uani 1 1 d . . .
C7 C -0.4842(4) 0.3141(3) 0.7301(2) 0.0241(7) Uani 1 1 d . . .
C8 C -0.5368(4) 0.2188(3) 0.6648(2) 0.0235(7) Uani 1 1 d . . .
C9 C -0.3146(5) 0.3707(3) 0.9107(3) 0.0334(8) Uani 1 1 d . . .
H9A H -0.2479 0.4411 0.8911 0.040 Uiso 1 1 calc R . .
H9B H -0.3281 0.3929 0.9728 0.040 Uiso 1 1 calc R . .
C10 C -0.2055(4) 0.2804(3) 0.9094(3) 0.0311(7) Uani 1 1 d . . .
H10A H -0.2741 0.2085 0.9263 0.037 Uiso 1 1 calc R . .
H10B H -0.1860 0.2613 0.8480 0.037 Uiso 1 1 calc R . .
C11 C -0.0244(5) 0.3239(3) 0.9736(3) 0.0355(8) Uani 1 1 d . . .
H11A H 0.0444 0.3955 0.9563 0.043 Uiso 1 1 calc R . .
H11B H -0.0442 0.3440 1.0348 0.043 Uiso 1 1 calc R . .
C12 C 0.0854(5) 0.2344(4) 0.9738(3) 0.0388(9) Uani 1 1 d . B .
H12A H 0.0139 0.1613 0.9877 0.047 Uiso 1 1 calc R . .
H12B H 0.1108 0.2177 0.9133 0.047 Uiso 1 1 calc R . .
C13 C 0.2615(5) 0.2747(5) 1.0414(3) 0.0521(11) Uani 1 1 d . . .
H13A H 0.3299 0.3479 1.0263 0.062 Uiso 1 1 calc R A 1
H13B H 0.2327 0.2941 1.1008 0.062 Uiso 1 1 calc R A 1
C14 C 0.382(4) 0.198(3) 1.051(2) 0.051(6) Uani 0.50 1 d P B 1
H14A H 0.3155 0.1219 1.0610 0.076 Uiso 0.50 1 calc PR B 1
H14B H 0.4780 0.2325 1.1023 0.076 Uiso 0.50 1 calc PR B 1
H14C H 0.4309 0.1889 0.9970 0.076 Uiso 0.50 1 calc PR B 1
C14 C 0.354(4) 0.170(3) 1.034(2) 0.054(6) Uani 0.50 1 d P B 2
H14D H 0.4710 0.1934 1.0723 0.082 Uiso 0.50 1 calc PR B 2
H14E H 0.3672 0.1501 0.9717 0.082 Uiso 0.50 1 calc PR B 2
H14F H 0.2810 0.1017 1.0518 0.082 Uiso 0.50 1 calc PR B 2
C15 C -0.5193(5) -0.0153(3) 0.6525(3) 0.0323(8) Uani 1 1 d . . .
H15A H -0.5857 -0.0972 0.6491 0.039 Uiso 1 1 calc R . .
H15B H -0.4869 -0.0060 0.5936 0.039 Uiso 1 1 calc R . .
C16 C -0.3492(4) 0.0109(3) 0.7228(3) 0.0310(7) Uani 1 1 d . . .
H16A H -0.3801 0.0114 0.7828 0.037 Uiso 1 1 calc R . .
H16B H -0.2744 0.0890 0.7207 0.037 Uiso 1 1 calc R . .
C17 C -0.2423(5) -0.0792(3) 0.7080(3) 0.0349(8) Uani 1 1 d . . .
H17A H -0.2129 -0.0806 0.6477 0.042 Uiso 1 1 calc R . .
H17B H -0.3163 -0.1571 0.7111 0.042 Uiso 1 1 calc R . .
C18 C -0.0692(5) -0.0512(3) 0.7783(3) 0.0361(8) Uani 1 1 d . . .
H18A H 0.0056 0.0259 0.7737 0.043 Uiso 1 1 calc R . .
H18B H -0.0992 -0.0467 0.8386 0.043 Uiso 1 1 calc R . .
C19 C 0.0391(5) -0.1414(4) 0.7681(3) 0.0445(10) Uani 1 1 d . . .
H19A H 0.0723 -0.1449 0.7085 0.053 Uiso 1 1 calc R . .
H19B H -0.0353 -0.2189 0.7720 0.053 Uiso 1 1 calc R . .
C20 C 0.2094(5) -0.1104(4) 0.8413(4) 0.0537(12) Uani 1 1 d . . .
H20A H 0.2832 -0.0337 0.8377 0.081 Uiso 1 1 calc R . .
H20B H 0.2754 -0.1682 0.8319 0.081 Uiso 1 1 calc R . .
H20C H 0.1767 -0.1100 0.9002 0.081 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C1 S1 C2 91.14(16) . . ?
C4 S2 C5 94.43(16) . . ?
C3 S3 C5 94.47(15) . . ?
C6 S4 C7 95.50(16) . . ?
C6 S5 C8 95.32(16) . . ?
C7 S6 C9 101.62(16) . . ?
C8 S7 C15 102.24(15) . . ?
C4 C1 S1 112.1(2) . . ?
C4 C1 Br1 126.3(3) . . ?
S1 C1 Br1 121.69(17) . . ?
C3 C2 S1 112.1(3) . . ?
C3 C2 Br2 126.6(2) . . ?
S1 C2 Br2 121.33(19) . . ?
C2 C3 C4 112.3(3) . . ?
C2 C3 S3 130.6(3) . . ?
C4 C3 S3 117.1(2) . . ?
C1 C4 C3 112.4(3) . . ?
C1 C4 S2 130.5(3) . . ?
C3 C4 S2 117.1(2) . . ?
C6 C5 S2 121.6(3) . . ?
C6 C5 S3 121.5(3) . . ?
S2 C5 S3 116.89(17) . . ?
C5 C6 S5 122.6(3) . . ?
C5 C6 S4 123.1(3) . . ?
S5 C6 S4 114.24(18) . . ?
C8 C7 S6 125.4(3) . . ?
C8 C7 S4 116.9(3) . . ?
S6 C7 S4 117.2(2) . . ?
C7 C8 S7 125.4(3) . . ?
C7 C8 S5 117.6(2) . . ?
S7 C8 S5 116.7(2) . . ?
C10 C9 S6 114.2(3) . . ?
C11 C10 C9 112.8(3) . . ?
C12 C11 C10 113.5(3) . . ?
C13 C12 C11 113.7(4) . . ?
C14 C13 C12 120.6(10) . . ?
C14 C13 C14 14.1(17) . . ?
C12 C13 C14 106.4(10) . . ?
C16 C15 S7 114.0(3) . . ?
C15 C16 C17 112.3(3) . . ?
C16 C17 C18 112.1(3) . . ?
C19 C18 C17 113.9(3) . . ?
C18 C19 C20 111.8(4) . . ?
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
Br1 C1 1.859(3) . ?
Br2 C2 1.857(3) . ?
S1 C1 1.720(3) . ?
S1 C2 1.727(3) . ?
S2 C4 1.744(3) . ?
S2 C5 1.767(3) . ?
S3 C3 1.743(3) . ?
S3 C5 1.768(4) . ?
S4 C6 1.758(4) . ?
S4 C7 1.763(3) . ?
S5 C6 1.758(3) . ?
S5 C8 1.759(3) . ?
S6 C7 1.746(3) . ?
S6 C9 1.819(4) . ?
S7 C8 1.752(3) . ?
S7 C15 1.832(3) . ?
C1 C4 1.365(4) . ?
C2 C3 1.359(5) . ?
C3 C4 1.425(5) . ?
C5 C6 1.341(5) . ?
C7 C8 1.340(5) . ?
C9 C10 1.520(5) . ?
C10 C11 1.517(5) . ?
C11 C12 1.515(5) . ?
C12 C13 1.513(5) . ?
C13 C14 1.46(4) . ?
C13 C14 1.59(4) . ?
C15 C16 1.507(5) . ?
C16 C17 1.520(5) . ?
C17 C18 1.522(5) . ?
C18 C19 1.521(5) . ?
C19 C20 1.528(6) . ?
