#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:54:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180362 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/31/7203123.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_7203123
loop_
_publ_author_name
'Imakubo, Tatsuro'
'Shirahata, Takashi'
'Hervé, Katel'
'Ouahab, Lahcène'
_publ_section_title
;
 Supramolecular organic conductors based on diiodo-TTFs and spherical
 halide ion X--(X = Cl, Br)
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              162
_journal_paper_doi               10.1039/b512036e
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C16 H8 Br I4 O4 S8'
_chemical_formula_weight         1108.21
_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                90.804(5)
_cell_angle_beta                 101.885(4)
_cell_angle_gamma                104.209(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6511(16)
_cell_length_b                   13.700(3)
_cell_length_c                   14.006(3)
_cell_measurement_reflns_used    4128
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.81
_cell_volume                     1389.5(5)
_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
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10317
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        2.0
_diffrn_standards_number         126
_exptl_absorpt_coefficient_mu    6.548
_exptl_absorpt_correction_T_max  0.6224
_exptl_absorpt_correction_T_min  0.3853
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1022
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.643
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6782
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0449
_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)+(0.0623P)²+0.8005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                5788
_reflns_number_total             6782
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512036e.txt
_cod_data_source_block           diedo1
_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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203123
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
I1 I 0.38640(6) 0.61847(3) 0.18272(3) 0.03659(11) Uani 1 1 d . . .
I2 I 0.29286(6) 0.33207(3) 0.17191(3) 0.03804(12) Uani 1 1 d . . .
I3 I 0.68506(7) 0.16400(3) 0.21647(3) 0.04471(13) Uani 1 1 d . . .
I4 I 0.69655(6) -0.11065(3) 0.21731(3) 0.03506(11) Uani 1 1 d . . .
Br1 Br 0.54368(11) 0.75641(5) 0.00755(5) 0.04240(17) Uani 1 1 d . . .
S1 S 0.3136(2) 0.58698(12) 0.40371(11) 0.0360(3) Uani 1 1 d . . .
S2 S 0.2241(3) 0.36482(12) 0.39330(12) 0.0407(4) Uani 1 1 d . . .
S3 S 0.2510(2) 0.58961(13) 0.62610(12) 0.0378(3) Uani 1 1 d . . .
S4 S 0.1548(3) 0.36481(14) 0.61277(13) 0.0466(4) Uani 1 1 d . . .
S5 S 0.7338(3) 0.14490(12) 0.45177(12) 0.0425(4) Uani 1 1 d . . .
S6 S 0.7418(2) -0.06901(12) 0.45464(12) 0.0376(3) Uani 1 1 d . . .
S7 S 0.7767(2) 0.16360(12) 0.68141(11) 0.0374(4) Uani 1 1 d . . .
S8 S 0.7769(2) -0.05335(12) 0.69346(12) 0.0370(3) Uani 1 1 d . . .
O1 O 0.2066(7) 0.5863(4) 0.8097(3) 0.0455(11) Uani 1 1 d . . .
O2 O 0.1134(8) 0.3686(4) 0.7976(4) 0.0548(14) Uani 1 1 d . . .
O3 O 0.8290(6) 0.1831(3) 0.8744(3) 0.0378(10) Uani 1 1 d . . .
O4 O 0.8166(7) -0.0302(4) 0.8876(3) 0.0416(11) Uani 1 1 d . . .
C1 C 0.3138(8) 0.5245(5) 0.2934(4) 0.0314(12) Uani 1 1 d . . .
C2 C 0.2746(8) 0.4244(5) 0.2889(4) 0.0306(12) Uani 1 1 d . . .
C3 C 0.2510(8) 0.4768(5) 0.4638(4) 0.0314(12) Uani 1 1 d . . .
C4 C 0.2220(9) 0.4777(5) 0.5562(4) 0.0339(13) Uani 1 1 d . . .
C5 C 0.1993(9) 0.5283(5) 0.7299(4) 0.0365(14) Uani 1 1 d . . .
C6 C 0.1551(9) 0.4268(5) 0.7235(4) 0.0380(14) Uani 1 1 d . . .
C7 C 0.1370(12) 0.5306(6) 0.8849(5) 0.0542(19) Uani 1 1 d . . .
H1 H 0.0051 0.5238 0.8740 0.065 Uiso 1 1 calc R . .
H2 H 0.1942 0.5681 0.9474 0.065 Uiso 1 1 calc R . .
C8 C 0.1716(13) 0.4282(6) 0.8892(5) 0.057(2) Uani 1 1 d . . .
H3 H 0.3028 0.4355 0.9131 0.069 Uiso 1 1 calc R . .
H4 H 0.1082 0.3918 0.9363 0.069 Uiso 1 1 calc R . .
C9 C 0.7242(8) 0.0822(5) 0.3396(4) 0.0325(13) Uani 1 1 d . . .
C10 C 0.7298(8) -0.0147(4) 0.3410(4) 0.0302(12) Uani 1 1 d . . .
C11 C 0.7501(9) 0.0414(5) 0.5221(4) 0.0334(13) Uani 1 1 d . . .
C12 C 0.7657(8) 0.0482(4) 0.6205(4) 0.0313(12) Uani 1 1 d . . .
C13 C 0.8034(8) 0.1161(5) 0.7971(4) 0.0316(12) Uani 1 1 d . . .
C14 C 0.8023(8) 0.0173(5) 0.8024(4) 0.0303(12) Uani 1 1 d . . .
C15 C 0.8826(10) 0.1388(5) 0.9667(5) 0.0415(15) Uani 1 1 d . . .
H5 H 0.8601 0.1769 1.0198 0.050 Uiso 1 1 calc R . .
H6 H 1.0135 0.1421 0.9793 0.050 Uiso 1 1 calc R . .
C16 C 0.7730(10) 0.0296(5) 0.9624(5) 0.0427(16) Uani 1 1 d . . .
H7 H 0.8026 0.0024 1.0255 0.051 Uiso 1 1 calc R . .
H8 H 0.6419 0.0261 0.9473 0.051 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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C3 S1 C1 95.3(3) . . ?
C2 S2 C3 95.5(3) . . ?
C4 S3 C5 94.4(3) . . ?
C6 S4 C4 93.9(3) . . ?
C11 S5 C9 95.6(3) . . ?
C11 S6 C10 95.5(3) . . ?
C13 S7 C12 93.9(3) . . ?
C12 S8 C14 94.2(3) . . ?
C5 O1 C7 113.6(5) . . ?
C6 O2 C8 110.4(5) . . ?
C13 O3 C15 110.9(5) . . ?
C14 O4 C16 109.3(5) . . ?
C2 C1 S1 117.7(5) . . ?
C2 C1 I1 126.7(5) . . ?
S1 C1 I1 115.6(3) . . ?
C1 C2 S2 117.3(5) . . ?
C1 C2 I2 125.4(4) . . ?
S2 C2 I2 117.1(3) . . ?
C4 C3 S1 122.9(5) . . ?
C4 C3 S2 122.8(5) . . ?
S1 C3 S2 114.3(3) . . ?
C3 C4 S3 122.5(5) . . ?
C3 C4 S4 121.3(5) . . ?
S3 C4 S4 116.2(3) . . ?
O1 C5 C6 124.9(6) . . ?
O1 C5 S3 117.7(5) . . ?
C6 C5 S3 117.4(5) . . ?
C5 C6 O2 124.4(6) . . ?
C5 C6 S4 118.0(5) . . ?
O2 C6 S4 117.6(5) . . ?
O1 C7 C8 113.0(6) . . ?
O1 C7 H1 109.0 . . ?
C8 C7 H1 109.0 . . ?
O1 C7 H2 109.0 . . ?
C8 C7 H2 109.0 . . ?
H1 C7 H2 107.8 . . ?
O2 C8 C7 114.8(6) . . ?
O2 C8 H3 108.6 . . ?
C7 C8 H3 108.6 . . ?
O2 C8 H4 108.6 . . ?
C7 C8 H4 108.6 . . ?
H3 C8 H4 107.5 . . ?
C10 C9 S5 117.2(4) . . ?
C10 C9 I3 126.6(4) . . ?
S5 C9 I3 116.0(3) . . ?
C9 C10 S6 117.1(4) . . ?
C9 C10 I4 125.2(4) . . ?
S6 C10 I4 117.3(3) . . ?
C12 C11 S5 121.6(5) . . ?
C12 C11 S6 124.0(5) . . ?
S5 C11 S6 114.4(3) . . ?
C11 C12 S8 123.4(5) . . ?
C11 C12 S7 120.3(5) . . ?
S8 C12 S7 116.3(3) . . ?
C14 C13 O3 125.8(5) . . ?
C14 C13 S7 117.7(5) . . ?
O3 C13 S7 116.5(4) . . ?
C13 C14 O4 123.8(6) . . ?
C13 C14 S8 117.8(4) . . ?
O4 C14 S8 118.4(4) . . ?
O3 C15 C16 110.2(5) . . ?
O3 C15 H5 109.6 . . ?
C16 C15 H5 109.6 . . ?
O3 C15 H6 109.6 . . ?
C16 C15 H6 109.6 . . ?
H5 C15 H6 108.1 . . ?
O4 C16 C15 110.1(5) . . ?
O4 C16 H7 109.6 . . ?
C15 C16 H7 109.6 . . ?
O4 C16 H8 109.6 . . ?
C15 C16 H8 109.6 . . ?
H7 C16 H8 108.1 . . ?
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
I1 C1 2.104(6) . ?
I2 C2 2.104(6) . ?
I3 C9 2.080(6) . ?
I4 C10 2.094(6) . ?
S1 C3 1.750(6) . ?
S1 C1 1.756(6) . ?
S2 C2 1.751(6) . ?
S2 C3 1.758(6) . ?
S3 C4 1.750(6) . ?
S3 C5 1.755(6) . ?
S4 C6 1.757(6) . ?
S4 C4 1.759(6) . ?
S5 C11 1.752(6) . ?
S5 C9 1.759(6) . ?
S6 C11 1.753(6) . ?
S6 C10 1.762(6) . ?
S7 C13 1.746(6) . ?
S7 C12 1.762(6) . ?
S8 C12 1.746(6) . ?
S8 C14 1.746(6) . ?
O1 C5 1.346(7) . ?
O1 C7 1.424(8) . ?
O2 C6 1.361(7) . ?
O2 C8 1.437(9) . ?
O3 C13 1.360(7) . ?
O3 C15 1.461(7) . ?
O4 C14 1.364(7) . ?
O4 C16 1.461(8) . ?
C1 C2 1.328(8) . ?
C3 C4 1.358(8) . ?
C5 C6 1.346(9) . ?
C7 C8 1.491(11) . ?
C7 H1 0.9700 . ?
C7 H2 0.9700 . ?
C8 H3 0.9700 . ?
C8 H4 0.9700 . ?
C9 C10 1.339(8) . ?
C11 C12 1.359(8) . ?
C13 C14 1.355(8) . ?
C15 C16 1.518(10) . ?
C15 H5 0.9700 . ?
C15 H6 0.9700 . ?
C16 H7 0.9700 . ?
C16 H8 0.9700 . ?
