#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:54:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180362 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/31/7203124.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_7203124
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 Cl I4 O4 S4 Se4'
_chemical_formula_weight         1251.35
_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                91.468(6)
_cell_angle_beta                 100.217(5)
_cell_angle_gamma                105.839(6)
_cell_formula_units_Z            2
_cell_length_a                   7.6396(19)
_cell_length_b                   13.416(3)
_cell_length_c                   14.049(3)
_cell_measurement_reflns_used    2299
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      2.82
_cell_volume                     1359.1(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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0952
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10164
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         1.58
_diffrn_standards_decay_%        2.0
_diffrn_standards_number         80
_exptl_absorpt_coefficient_mu    10.372
_exptl_absorpt_correction_T_max  0.6251
_exptl_absorpt_correction_T_min  0.1813
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.058
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.129
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.331
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         6676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0658
_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)+(0.0772P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1573
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                4545
_reflns_number_total             6676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512036e.txt
_cod_data_source_block           diedost_1
_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        1359.1(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203124
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 0.36836(10) 0.61338(6) 0.17842(5) 0.0377(2) Uani 1 1 d . . .
I2 I 0.30134(10) 0.32448(6) 0.16708(5) 0.0383(2) Uani 1 1 d . . .
I3 I 0.69612(13) 0.16927(6) 0.21324(6) 0.0458(2) Uani 1 1 d . . .
I4 I 0.68769(10) -0.11107(5) 0.20624(5) 0.03472(19) Uani 1 1 d . . .
Cl1 Cl 0.5353(4) 0.7559(2) 0.0081(2) 0.0443(7) Uani 1 1 d . . .
Se1 Se 0.29535(16) 0.58682(9) 0.40522(8) 0.0357(3) Uani 1 1 d . . .
Se2 Se 0.23559(17) 0.34376(9) 0.39644(8) 0.0393(3) Uani 1 1 d . . .
S1 S 0.2403(4) 0.5784(2) 0.6322(2) 0.0396(7) Uani 1 1 d . . .
S2 S 0.1884(4) 0.3519(2) 0.6256(2) 0.0415(7) Uani 1 1 d . . .
Se3 Se 0.74078(17) 0.15661(9) 0.45246(8) 0.0380(3) Uani 1 1 d . . .
Se4 Se 0.73458(16) -0.08034(9) 0.44902(8) 0.0368(3) Uani 1 1 d . . .
S3 S 0.7800(4) 0.1636(2) 0.6846(2) 0.0365(6) Uani 1 1 d . . .
S4 S 0.7741(4) -0.0575(2) 0.6916(2) 0.0373(6) Uani 1 1 d . . .
O1 O 0.1982(14) 0.5751(7) 0.8141(6) 0.060(3) Uani 1 1 d . . .
O2 O 0.1475(13) 0.3555(7) 0.8066(6) 0.055(2) Uani 1 1 d . . .
O3 O 0.8294(11) 0.1817(6) 0.8743(5) 0.0409(19) Uani 1 1 d . . .
O4 O 0.8147(11) -0.0345(6) 0.8828(5) 0.0405(19) Uani 1 1 d . . .
C1 C 0.2984(14) 0.5156(8) 0.2900(7) 0.030(2) Uani 1 1 d . . .
C2 C 0.2771(13) 0.4146(8) 0.2842(7) 0.029(2) Uani 1 1 d . . .
C3 C 0.2471(14) 0.4629(8) 0.4713(8) 0.033(2) Uani 1 1 d . . .
C4 C 0.2283(13) 0.4637(9) 0.5651(7) 0.033(2) Uani 1 1 d . . .
C5 C 0.1970(14) 0.5150(10) 0.7356(8) 0.038(3) Uani 1 1 d . . .
C6 C 0.1761(15) 0.4153(9) 0.7327(8) 0.037(3) Uani 1 1 d . . .
C7 C 0.183(4) 0.5196(13) 0.8917(11) 0.145(12) Uani 1 1 d . . .
H7A H 0.0695 0.5248 0.9111 0.174 Uiso 1 1 calc R . .
H7B H 0.2835 0.5577 0.9429 0.174 Uiso 1 1 calc R . .
C8 C 0.180(3) 0.4174(15) 0.8966(9) 0.080(6) Uani 1 1 d . . .
H8A H 0.0844 0.3846 0.9323 0.096 Uiso 1 1 calc R . .
H8B H 0.2975 0.4149 0.9344 0.096 Uiso 1 1 calc R . .
C9 C 0.7295(14) 0.0846(8) 0.3330(7) 0.031(2) Uani 1 1 d . . .
C10 C 0.7258(13) -0.0143(8) 0.3320(7) 0.029(2) Uani 1 1 d . . .
C11 C 0.7486(14) 0.0410(8) 0.5250(8) 0.031(2) Uani 1 1 d . . .
C12 C 0.7681(14) 0.0483(8) 0.6219(8) 0.033(2) Uani 1 1 d . . .
C13 C 0.8041(13) 0.1149(9) 0.7978(7) 0.032(2) Uani 1 1 d . . .
C14 C 0.8006(13) 0.0158(8) 0.8012(7) 0.031(2) Uani 1 1 d . . .
C15 C 0.882(2) 0.1348(9) 0.9625(8) 0.051(3) Uani 1 1 d . . .
H15A H 0.8622 0.1731 1.0171 0.061 Uiso 1 1 calc R . .
H15B H 1.0131 0.1399 0.9719 0.061 Uiso 1 1 calc R . .
C16 C 0.7765(18) 0.0251(9) 0.9605(8) 0.047(3) Uani 1 1 d . . .
H16A H 0.8114 -0.0020 1.0222 0.057 Uiso 1 1 calc R . .
H16B H 0.6449 0.0190 0.9503 0.057 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'
Cl Cl 0.1484 0.1585 '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'
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 92.6(4) . . ?
C3 Se2 C2 94.4(5) . . ?
C5 S1 C4 93.4(6) . . ?
C4 S2 C6 93.8(5) . . ?
C11 Se3 C9 93.9(4) . . ?
C10 Se4 C11 93.7(4) . . ?
C12 S3 C13 94.6(6) . . ?
C12 S4 C14 93.2(5) . . ?
C7 O1 C5 111.1(12) . . ?
C6 O2 C8 111.5(11) . . ?
C13 O3 C15 109.6(8) . . ?
C14 O4 C16 109.0(8) . . ?
C2 C1 Se1 121.5(8) . . ?
C2 C1 I1 124.2(8) . . ?
Se1 C1 I1 114.0(5) . . ?
C1 C2 Se2 117.3(8) . . ?
C1 C2 I2 127.1(8) . . ?
Se2 C2 I2 115.5(5) . . ?
C4 C3 Se2 123.9(9) . . ?
C4 C3 Se1 121.9(8) . . ?
Se2 C3 Se1 114.1(6) . . ?
C3 C4 S2 121.9(8) . . ?
C3 C4 S1 121.9(9) . . ?
S2 C4 S1 116.1(6) . . ?
C6 C5 O1 125.5(12) . . ?
C6 C5 S1 117.9(9) . . ?
O1 C5 S1 116.5(10) . . ?
C5 C6 O2 125.5(11) . . ?
C5 C6 S2 118.7(9) . . ?
O2 C6 S2 115.8(9) . . ?
O1 C7 C8 126.6(14) . . ?
O1 C7 H7A 105.7 . . ?
C8 C7 H7A 105.7 . . ?
O1 C7 H7B 105.7 . . ?
C8 C7 H7B 105.7 . . ?
H7A C7 H7B 106.1 . . ?
C7 C8 O2 117.6(12) . . ?
C7 C8 H8A 107.9 . . ?
O2 C8 H8A 107.9 . . ?
C7 C8 H8B 107.9 . . ?
O2 C8 H8B 107.9 . . ?
H8A C8 H8B 107.2 . . ?
C10 C9 Se3 118.8(8) . . ?
C10 C9 I3 126.5(8) . . ?
Se3 C9 I3 114.3(5) . . ?
C9 C10 Se4 119.7(8) . . ?
C9 C10 I4 124.6(8) . . ?
Se4 C10 I4 115.5(5) . . ?
C12 C11 Se3 121.3(8) . . ?
C12 C11 Se4 124.8(8) . . ?
Se3 C11 Se4 113.9(5) . . ?
C11 C12 S3 121.1(9) . . ?
C11 C12 S4 122.6(8) . . ?
S3 C12 S4 116.3(6) . . ?
C14 C13 O3 125.7(10) . . ?
C14 C13 S3 117.6(8) . . ?
O3 C13 S3 116.7(8) . . ?
C13 C14 O4 125.1(9) . . ?
C13 C14 S4 118.3(8) . . ?
O4 C14 S4 116.6(8) . . ?
O3 C15 C16 112.6(10) . . ?
O3 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
O3 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
O4 C16 C15 109.6(10) . . ?
O4 C16 H16A 109.8 . . ?
C15 C16 H16A 109.8 . . ?
O4 C16 H16B 109.8 . . ?
C15 C16 H16B 109.8 . . ?
H16A C16 H16B 108.2 . . ?
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 2.118(11) . ?
I2 C2 2.082(9) . ?
I3 C9 2.072(10) . ?
I4 C10 2.094(9) . ?
Se1 C1 1.865(10) . ?
Se1 C3 1.905(12) . ?
Se2 C3 1.864(10) . ?
Se2 C2 1.892(11) . ?
S1 C5 1.740(12) . ?
S1 C4 1.756(10) . ?
S2 C4 1.724(12) . ?
S2 C6 1.740(11) . ?
Se3 C11 1.886(11) . ?
Se3 C9 1.892(10) . ?
Se4 C10 1.887(11) . ?
Se4 C11 1.891(10) . ?
S3 C12 1.733(10) . ?
S3 C13 1.734(11) . ?
S4 C12 1.752(12) . ?
S4 C14 1.755(10) . ?
O1 C7 1.340(19) . ?
O1 C5 1.346(12) . ?
O2 C6 1.340(14) . ?
O2 C8 1.439(15) . ?
O3 C13 1.334(12) . ?
O3 C15 1.447(14) . ?
O4 C14 1.348(13) . ?
O4 C16 1.453(13) . ?
C1 C2 1.318(14) . ?
C3 C4 1.351(15) . ?
C5 C6 1.301(16) . ?
C7 C8 1.37(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.319(14) . ?
C11 C12 1.340(14) . ?
C13 C14 1.324(15) . ?
C15 C16 1.469(17) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
