#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:54:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180362 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/31/7203121.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_7203121
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            'C17 H10 Br Cl2 I4 S4 Se8'
_chemical_formula_weight         1632.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.789(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.834(3)
_cell_length_b                   14.257(5)
_cell_length_c                   30.885(9)
_cell_measurement_reflns_used    1918
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.65
_cell_volume                     3432(2)
_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(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0950
_diffrn_reflns_av_sigmaI/netI    0.1210
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            12430
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    13.694
_exptl_absorpt_correction_T_max  0.5476
_exptl_absorpt_correction_T_min  0.1250
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.160
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.154
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.890
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         4304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0365P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                2518
_reflns_number_total             4304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512036e.txt
_cod_data_source_block           dietse6_face
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        3431.8(19)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7203121
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
I2 I 1.39799(8) 0.59723(6) 1.12464(2) 0.0426(2) Uani 1 1 d . . .
I1 I 1.01153(8) 0.47776(5) 1.16193(2) 0.03420(19) Uani 1 1 d . . .
Se4 Se 0.92517(12) 0.70447(8) 0.93728(3) 0.0347(3) Uani 1 1 d . B .
Se1 Se 0.82063(12) 0.54196(8) 1.06244(3) 0.0326(3) Uani 1 1 d . . .
Se3 Se 0.59143(12) 0.60698(8) 0.96775(3) 0.0355(3) Uani 1 1 d . B .
Se2 Se 1.15198(12) 0.64115(8) 1.03185(3) 0.0336(3) Uani 1 1 d . . .
S2 S 0.7344(4) 0.7642(2) 0.84973(8) 0.0431(8) Uani 1 1 d . B .
S1 S 0.3745(3) 0.6571(2) 0.88346(9) 0.0456(8) Uani 1 1 d . . .
C2 C 1.1599(12) 0.5858(7) 1.0881(3) 0.029(2) Uani 1 1 d . . .
C1 C 1.0220(12) 0.5456(7) 1.1015(3) 0.028(2) Uani 1 1 d . . .
C5 C 0.5755(12) 0.6665(7) 0.9124(3) 0.032(2) Uani 1 1 d . B .
C6 C 0.7168(11) 0.7050(7) 0.8993(3) 0.029(2) Uani 1 1 d . . .
C3 C 0.9158(11) 0.6131(7) 1.0188(3) 0.031(2) Uani 1 1 d . B .
C4 C 0.8279(10) 0.6379(7) 0.9820(3) 0.023(2) Uani 1 1 d . . .
Cl2 Cl 0.3310(6) 0.4354(4) 0.76333(15) 0.129(2) Uani 1 1 d . . .
Br1 Br 1.0000 0.63036(13) 0.7500 0.0547(5) Uani 1 2 d S . .
C9 C 0.5000 0.3709(13) 0.7500 0.064(6) Uani 1 2 d S . .
H9 H 0.4648 0.3307 0.7253 0.077 Uiso 1 1 d R . .
C8 C 0.558(2) 0.7131(16) 0.8164(4) 0.143(10) Uani 1 1 d . . .
H8A H 0.5203 0.7605 0.7950 0.172 Uiso 1 1 calc R A 1
H8B H 0.6068 0.6628 0.8004 0.172 Uiso 1 1 calc R A 1
C7 C 0.4209(18) 0.6794(18) 0.8299(4) 0.162(12) Uani 1 1 d . B 1
H7A H 0.4026 0.6200 0.8149 0.194 Uiso 1 1 calc R B 1
H7B H 0.3295 0.7204 0.8178 0.194 Uiso 1 1 calc R B 1
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'
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'
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
C4 Se4 C6 93.9(4) . . ?
C1 Se1 C3 94.3(4) . . ?
C5 Se3 C4 94.5(4) . . ?
C3 Se2 C2 92.7(4) . . ?
C6 S2 C8 100.4(6) . . ?
C5 S1 C7 102.0(6) . . ?
C1 C2 Se2 120.7(7) . . ?
C1 C2 I2 125.3(7) . . ?
Se2 C2 I2 113.9(5) . . ?
C2 C1 Se1 118.0(7) . . ?
C2 C1 I1 125.4(7) . . ?
Se1 C1 I1 116.6(5) . . ?
C6 C5 S1 127.7(8) . . ?
C6 C5 Se3 118.4(7) . . ?
S1 C5 Se3 113.8(5) . . ?
C5 C6 S2 126.8(7) . . ?
C5 C6 Se4 119.7(7) . . ?
S2 C6 Se4 113.4(5) . . ?
C4 C3 Se2 122.7(7) . . ?
C4 C3 Se1 123.2(7) . . ?
Se2 C3 Se1 114.0(5) . . ?
C3 C4 Se4 123.3(7) . . ?
C3 C4 Se3 123.1(7) . . ?
Se4 C4 Se3 113.5(4) . . ?
Cl2 C9 Cl2 114.4(11) 2_656 . ?
Cl2 C9 H9 107.2 2_656 . ?
Cl2 C9 H9 110.1 . . ?
C7 C8 S2 125.9(12) . . ?
C7 C8 H8A 105.9 . . ?
S2 C8 H8A 105.9 . . ?
C7 C8 H8B 105.9 . . ?
S2 C8 H8B 105.9 . . ?
H8A C8 H8B 106.2 . . ?
C8 C7 S1 129.3(11) . . ?
C8 C7 H7A 105.0 . . ?
S1 C7 H7A 105.0 . . ?
C8 C7 H7B 105.0 . . ?
S1 C7 H7B 105.0 . . ?
H7A C7 H7B 105.8 . . ?
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
I2 C2 2.087(9) . ?
I1 C1 2.113(9) . ?
Se4 C4 1.898(9) . ?
Se4 C6 1.911(9) . ?
Se1 C1 1.887(9) . ?
Se1 C3 1.898(10) . ?
Se3 C5 1.900(10) . ?
Se3 C4 1.912(8) . ?
Se2 C3 1.896(9) . ?
Se2 C2 1.904(9) . ?
S2 C6 1.767(10) . ?
S2 C8 1.792(13) . ?
S1 C5 1.736(10) . ?
S1 C7 1.758(12) . ?
C2 C1 1.324(13) . ?
C5 C6 1.334(13) . ?
C3 C4 1.317(12) . ?
Cl2 C9 1.696(11) . ?
C9 Cl2 1.696(11) 2_656 ?
C9 H9 0.9710 . ?
C8 C7 1.285(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
