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#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/40/7204068.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_7204068
loop_
_publ_author_name
'Benoît Domercq'
'Thomas Devic'
'Marc Fourmigué'
'Pascale Auban-Senzier'
'Enric Canadell'
_publ_section_title
;
 HalHal interactions in a series of three isostructural salts of
 halogenated tetrathiafulvalenes. Contribution of the halogen atoms to
 the HOMO--HOMO overlap interactions
;
_journal_issue                   6
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              1570
_journal_page_last               1575
_journal_paper_doi               10.1039/b100103p
_journal_volume                  11
_journal_year                    2001
_chemical_formula_moiety         (C8H4S6Br2)2IBr2
_chemical_formula_sum            'C16 H8 Br6 I S12'
_chemical_formula_weight         1191.30
_chemical_name_common            '(EDT-TTFBr2)2 IBr2'
_chemical_name_systematic
; 
Bis(3,4-dibromo-3',4'-ethylenedithiotetrathiafulvalene)
dibromoiodide 
;
_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                95.60(3)
_cell_angle_beta                 98.47(3)
_cell_angle_gamma                104.20(3)
_cell_formula_units_Z            1
_cell_length_a                   6.7026(13)
_cell_length_b                   7.4586(15)
_cell_length_c                   15.789(3)
_cell_measurement_reflns_used    5822
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.65
_cell_volume                     749.5(3)
_computing_cell_refinement       'SELECT, CELL (Stoe-IPDS)'
_computing_data_collection       'EXPOSE (Stoe-IPDS)'
_computing_data_reduction        'INTEGRATE (Stoe-IPDS)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.66
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'area detector'
_diffrn_measurement_method       'rotation, phi incr. 1.5 deg'
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7378
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    9.914
_exptl_absorpt_correction_T_max  0.1721
_exptl_absorpt_correction_T_min  0.0985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELX XPREP'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             559
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.904
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0250
_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)+(0.0286P)²+0.0000P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                2154
_reflns_number_total             2718
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b100103p.txt
_cod_data_source_block           mf170eabs
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204068
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 0.0000 0.0000 0.0000 0.04002(12) Uani 1 2 d S . .
Br1 Br 0.35410(8) 0.22325(8) -0.03521(4) 0.05730(16) Uani 1 1 d . . .
Br2 Br 0.50955(5) 0.00021(6) -0.20342(2) 0.03314(11) Uani 1 1 d . . .
Br3 Br 0.98877(5) -0.00998(6) -0.26154(3) 0.03600(12) Uani 1 1 d . . .
S1 S 0.32689(13) -0.16820(16) -0.39397(6) 0.0321(2) Uani 1 1 d . . .
S2 S 0.73362(14) -0.17799(16) -0.44147(6) 0.0322(2) Uani 1 1 d . . .
S3 S 0.49982(14) -0.35840(16) -0.63615(6) 0.0312(2) Uani 1 1 d . . .
S4 S 0.09621(14) -0.34701(16) -0.58806(6) 0.0321(2) Uani 1 1 d . . .
S5 S 0.31977(15) -0.53237(16) -0.81730(6) 0.0344(2) Uani 1 1 d . . .
S6 S -0.15625(14) -0.51105(17) -0.75717(7) 0.0384(3) Uani 1 1 d . . .
C2 C 0.7304(5) -0.0951(6) -0.3349(2) 0.0281(9) Uani 1 1 d . . .
C1 C 0.5474(5) -0.0907(6) -0.3128(2) 0.0270(8) Uani 1 1 d . . .
C3 C 0.4635(5) -0.2261(6) -0.4740(2) 0.0267(8) Uani 1 1 d . . .
C4 C 0.3647(5) -0.3024(6) -0.5552(2) 0.0276(9) Uani 1 1 d . . .
C5 C 0.2781(5) -0.4488(6) -0.7165(2) 0.0273(8) Uani 1 1 d . . .
C6 C 0.0911(5) -0.4430(6) -0.6937(2) 0.0264(8) Uani 1 1 d . . .
C7 C 0.0960(6) -0.4894(7) -0.8834(3) 0.0350(10) Uani 1 1 d . . .
H7A H 0.1084 -0.3562 -0.8759 0.042 Uiso 1 1 calc R . .
H7B H 0.0980 -0.5278 -0.9437 0.042 Uiso 1 1 calc R . .
C8 C -0.1101(6) -0.5896(7) -0.8623(3) 0.0376(10) Uani 1 1 d . . .
H8A H -0.1179 -0.7218 -0.8661 0.045 Uiso 1 1 calc R . .
H8B H -0.2213 -0.5749 -0.9057 0.045 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'
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
Br1 I1 Br1 180.0 2 . ?
C1 S1 C3 94.92(17) . . ?
C2 S2 C3 94.52(17) . . ?
C4 S3 C5 95.79(17) . . ?
C4 S4 C6 95.91(18) . . ?
C5 S5 C7 98.55(18) . . ?
C6 S6 C8 103.90(18) . . ?
C1 C2 S2 118.3(3) . . ?
C1 C2 Br3 125.1(3) . . ?
S2 C2 Br3 116.5(2) . . ?
C2 C1 S1 117.0(3) . . ?
C2 C1 Br2 125.4(3) . . ?
S1 C1 Br2 117.60(19) . . ?
C4 C3 S2 123.1(3) . . ?
C4 C3 S1 121.7(3) . . ?
S2 C3 S1 115.2(2) . . ?
C3 C4 S4 123.1(3) . . ?
C3 C4 S3 122.2(3) . . ?
S4 C4 S3 114.8(2) . . ?
C6 C5 S5 127.0(3) . . ?
C6 C5 S3 116.3(3) . . ?
S5 C5 S3 116.7(2) . . ?
C5 C6 S6 128.8(3) . . ?
C5 C6 S4 117.1(3) . . ?
S6 C6 S4 114.1(2) . . ?
C8 C7 S5 113.7(3) . . ?
C7 C8 S6 114.9(3) . . ?
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 Br1 2.7102(10) 2 ?
I1 Br1 2.7102(10) . ?
Br2 C1 1.869(4) . ?
Br3 C2 1.863(3) . ?
S1 C1 1.744(3) . ?
S1 C3 1.747(4) . ?
S2 C2 1.739(4) . ?
S2 C3 1.744(3) . ?
S3 C4 1.747(4) . ?
S3 C5 1.749(4) . ?
S4 C4 1.736(4) . ?
S4 C6 1.742(4) . ?
S5 C5 1.738(4) . ?
S5 C7 1.811(4) . ?
S6 C6 1.735(3) . ?
S6 C8 1.801(4) . ?
C2 C1 1.331(5) . ?
C3 C4 1.352(5) . ?
C5 C6 1.363(5) . ?
C7 C8 1.502(6) . ?
