#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:54:31 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180362 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/31/7203125.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_7203125
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 S4 Se4'
_chemical_formula_weight         1295.81
_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                90.866(7)
_cell_angle_beta                 100.943(6)
_cell_angle_gamma                105.857(6)
_cell_formula_units_Z            2
_cell_length_a                   7.709(2)
_cell_length_b                   13.546(4)
_cell_length_c                   14.219(4)
_cell_measurement_reflns_used    1641
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.80
_cell_volume                     1398.8(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
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_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  0.0515
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10515
_diffrn_reflns_theta_full        28.57
_diffrn_reflns_theta_max         28.57
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        2.0
_diffrn_standards_number         66
_exptl_absorpt_coefficient_mu    11.410
_exptl_absorpt_correction_T_max  0.5993
_exptl_absorpt_correction_T_min  0.2087
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.076
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.885
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0736
_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)+(0.0586P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1638
_reflns_number_gt                4360
_reflns_number_total             6878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512036e.txt
_cod_data_source_block           diedost_2
_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_cell_volume        1398.9(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203125
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 0.36799(12) 0.61363(7) 0.18016(6) 0.0366(2) Uani 1 1 d . . .
I2 I 0.29737(13) 0.32589(7) 0.17091(6) 0.0382(2) Uani 1 1 d . . .
I3 I 0.69620(14) 0.16843(7) 0.21593(7) 0.0438(3) Uani 1 1 d . . .
I4 I 0.69195(12) -0.10924(6) 0.21309(6) 0.0352(2) Uani 1 1 d . . .
Br1 Br 0.5308(2) 0.75705(10) 0.00645(10) 0.0432(4) Uani 1 1 d . . .
Se1 Se 0.29600(19) 0.58690(10) 0.40568(10) 0.0356(3) Uani 1 1 d . . .
Se2 Se 0.2320(2) 0.34483(10) 0.39816(10) 0.0392(3) Uani 1 1 d . . .
S1 S 0.2418(5) 0.5777(3) 0.6313(3) 0.0399(8) Uani 1 1 d . . .
S2 S 0.1857(5) 0.3517(3) 0.6253(3) 0.0424(9) Uani 1 1 d . . .
Se3 Se 0.7417(2) 0.15696(10) 0.45433(10) 0.0381(3) Uani 1 1 d . . .
Se4 Se 0.73611(19) -0.07896(10) 0.45392(10) 0.0351(3) Uani 1 1 d . . .
S3 S 0.7792(5) 0.1637(2) 0.6854(2) 0.0348(8) Uani 1 1 d . . .
S4 S 0.7736(5) -0.0557(2) 0.6947(2) 0.0350(7) Uani 1 1 d . . .
O1 O 0.2043(15) 0.5742(8) 0.8132(7) 0.055(3) Uani 1 1 d . . .
O2 O 0.1461(15) 0.3539(8) 0.8061(8) 0.062(3) Uani 1 1 d . . .
O3 O 0.8292(13) 0.1815(7) 0.8752(6) 0.040(2) Uani 1 1 d . . .
O4 O 0.8136(14) -0.0334(7) 0.8852(7) 0.043(2) Uani 1 1 d . . .
C1 C 0.3018(18) 0.5183(10) 0.2905(9) 0.035(3) Uani 1 1 d . . .
C2 C 0.2718(16) 0.4151(10) 0.2871(9) 0.032(3) Uani 1 1 d . . .
C3 C 0.2488(19) 0.4660(9) 0.4723(10) 0.036(3) Uani 1 1 d . . .
C4 C 0.2282(16) 0.4640(10) 0.5644(10) 0.035(3) Uani 1 1 d . . .
C5 C 0.2003(17) 0.5153(12) 0.7359(9) 0.041(4) Uani 1 1 d . . .
C6 C 0.1777(18) 0.4133(11) 0.7324(10) 0.040(3) Uani 1 1 d . . .
C7 C 0.186(5) 0.5193(17) 0.8909(13) 0.167(16) Uani 1 1 d . . .
H7A H 0.0737 0.5255 0.9087 0.200 Uiso 1 1 calc R . .
H7B H 0.2861 0.5561 0.9421 0.200 Uiso 1 1 calc R . .
C8 C 0.180(3) 0.4168(16) 0.8962(12) 0.082(7) Uani 1 1 d . . .
H8A H 0.0842 0.3851 0.9309 0.098 Uiso 1 1 calc R . .
H8B H 0.2958 0.4132 0.9346 0.098 Uiso 1 1 calc R . .
C9 C 0.7307(17) 0.0838(9) 0.3351(8) 0.028(3) Uani 1 1 d . . .
C10 C 0.7280(16) -0.0149(9) 0.3369(9) 0.032(3) Uani 1 1 d . . .
C11 C 0.7502(15) 0.0422(9) 0.5276(9) 0.028(3) Uani 1 1 d . . .
C12 C 0.7661(16) 0.0482(9) 0.6244(9) 0.028(3) Uani 1 1 d . . .
C13 C 0.8064(17) 0.1139(10) 0.7982(8) 0.030(3) Uani 1 1 d . . .
C14 C 0.8028(17) 0.0160(10) 0.8041(10) 0.035(3) Uani 1 1 d . . .
C15 C 0.882(2) 0.1372(10) 0.9638(10) 0.041(3) Uani 1 1 d . . .
H15A H 0.8599 0.1750 1.0167 0.049 Uiso 1 1 calc R . .
H15B H 1.0124 0.1427 0.9749 0.049 Uiso 1 1 calc R . .
C16 C 0.775(2) 0.0271(10) 0.9599(10) 0.042(3) Uani 1 1 d . . .
H16A H 0.8059 -0.0002 1.0215 0.050 Uiso 1 1 calc R . .
H16B H 0.6443 0.0218 0.9475 0.050 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'
Se Se -0.0929 2.2259 '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
C1 Se1 C3 94.3(6) . . ?
C2 Se2 C3 93.7(6) . . ?
C5 S1 C4 94.5(7) . . ?
C4 S2 C6 94.6(7) . . ?
C11 Se3 C9 93.7(5) . . ?
C10 Se4 C11 94.0(5) . . ?
C12 S3 C13 93.6(6) . . ?
C12 S4 C14 94.3(6) . . ?
C5 O1 C7 112.0(14) . . ?
C6 O2 C8 111.2(13) . . ?
C13 O3 C15 110.7(10) . . ?
C14 O4 C16 108.6(10) . . ?
C2 C1 Se1 118.6(10) . . ?
C2 C1 I1 126.0(10) . . ?
Se1 C1 I1 115.3(6) . . ?
C1 C2 Se2 119.2(9) . . ?
C1 C2 I2 124.6(10) . . ?
Se2 C2 I2 115.7(6) . . ?
C4 C3 Se1 123.9(9) . . ?
C4 C3 Se2 122.0(10) . . ?
Se1 C3 Se2 114.1(7) . . ?
C3 C4 S2 123.4(10) . . ?
C3 C4 S1 121.0(11) . . ?
S2 C4 S1 115.6(8) . . ?
O1 C5 C6 125.8(14) . . ?
O1 C5 S1 117.3(12) . . ?
C6 C5 S1 116.8(10) . . ?
C5 C6 O2 124.5(13) . . ?
C5 C6 S2 118.5(11) . . ?
O2 C6 S2 117.0(11) . . ?
O1 C7 C8 126.0(17) . . ?
O1 C7 H7A 105.8 . . ?
C8 C7 H7A 105.8 . . ?
O1 C7 H7B 105.8 . . ?
C8 C7 H7B 105.8 . . ?
H7A C7 H7B 106.2 . . ?
C7 C8 O2 118.1(15) . . ?
C7 C8 H8A 107.8 . . ?
O2 C8 H8A 107.8 . . ?
C7 C8 H8B 107.8 . . ?
O2 C8 H8B 107.8 . . ?
H8A C8 H8B 107.1 . . ?
C10 C9 Se3 118.1(9) . . ?
C10 C9 I3 128.0(9) . . ?
Se3 C9 I3 113.6(5) . . ?
C9 C10 Se4 120.1(9) . . ?
C9 C10 I4 123.1(10) . . ?
Se4 C10 I4 116.6(6) . . ?
C12 C11 Se3 121.9(9) . . ?
C12 C11 Se4 124.0(9) . . ?
Se3 C11 Se4 114.1(6) . . ?
C11 C12 S4 123.4(9) . . ?
C11 C12 S3 120.4(9) . . ?
S4 C12 S3 116.3(7) . . ?
C14 C13 O3 124.7(12) . . ?
C14 C13 S3 119.3(10) . . ?
O3 C13 S3 116.0(9) . . ?
C13 C14 O4 125.7(12) . . ?
C13 C14 S4 116.4(10) . . ?
O4 C14 S4 117.8(9) . . ?
O3 C15 C16 110.4(11) . . ?
O3 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
O3 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
O4 C16 C15 111.2(11) . . ?
O4 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
O4 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
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 2.097(13) . ?
I2 C2 2.103(12) . ?
I3 C9 2.077(12) . ?
I4 C10 2.089(10) . ?
Se1 C1 1.884(13) . ?
Se1 C3 1.888(13) . ?
Se2 C2 1.887(14) . ?
Se2 C3 1.898(12) . ?
S1 C5 1.761(15) . ?
S1 C4 1.765(13) . ?
S2 C4 1.744(15) . ?
S2 C6 1.745(15) . ?
Se3 C11 1.894(12) . ?
Se3 C9 1.927(11) . ?
Se4 C10 1.886(14) . ?
Se4 C11 1.900(12) . ?
S3 C12 1.747(12) . ?
S3 C13 1.747(12) . ?
S4 C12 1.746(13) . ?
S4 C14 1.767(13) . ?
O1 C5 1.339(15) . ?
O1 C7 1.35(2) . ?
O2 C6 1.349(17) . ?
O2 C8 1.469(18) . ?
O3 C13 1.369(13) . ?
O3 C15 1.440(15) . ?
O4 C14 1.341(16) . ?
O4 C16 1.455(15) . ?
C1 C2 1.352(17) . ?
C3 C4 1.349(19) . ?
C5 C6 1.344(19) . ?
C7 C8 1.38(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.332(16) . ?
C11 C12 1.357(16) . ?
C13 C14 1.323(17) . ?
C15 C16 1.489(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
