The 8 : 1 : 1 ternary hybrid framework in the system [EDT-TTF +][1,4-bis(iodoethynyl)benzene][Re6Se8(CN)6]4-: dual noncovalent expression of the octahedral halogen-bond hexa-acceptor nanonode.
Barrès, Anne-Lise; El-Ghayoury, Abdelkrim; Zorina, Leokadiya V; Canadell, Enric; Auban-Senzier, Pascale; Batail, Patrick; Chemical communications (Cambridge, England)  (2008) 2194–2196; doi:10.1039/b800571k

data_7103118
_publ_section_title
;
 The 8 : 1 : 1 ternary hybrid framework in the system [EDT-TTF
 +][1,4-bis(iodoethynyl)benzene][Re6Se8(CN)6]4-: dual noncovalent
 expression of the octahedral halogen-bond hexa-acceptor nanonode.
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2194
_journal_page_last               2196
_journal_paper_doi               10.1039/b800571k
_journal_year                    2008
_chemical_formula_moiety         '8(C8H6S6), (C6N6Re6Se8), (C10H4I2)'
_chemical_formula_sum            'C80 H52 I2 N6 Re6 S48 Se8'
_chemical_formula_weight         4638.84
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2007-11-27T19:02:42-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.199(7)
_cell_angle_beta                 100.579(7)
_cell_angle_gamma                106.384(8)
_cell_formula_units_Z            1
_cell_length_a                   12.8888(15)
_cell_length_b                   14.3359(10)
_cell_length_c                   18.486(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3037.6(5)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  area_detector
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            106829
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    9.73
_exptl_absorpt_correction_T_max  0.615
_exptl_absorpt_correction_T_min  0.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2170
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.223
_refine_diff_density_min         -1.737
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         17639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+8.5443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                9600
_reflns_number_total             17639
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800571k.txt
_cod_data_source_block           sadhkl
_cod_database_code               7103118