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_7103119
_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         'C10 H4 I2'
_chemical_formula_sum            'C10 H4 I2'
_chemical_formula_weight         377.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2007-11-27T15:50:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.632(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.2376(3)
_cell_length_b                   17.3316(13)
_cell_length_c                   7.1027(5)
_cell_measurement_temperature    293(2)
_cell_volume                     519.14(6)
_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    'SIR-92 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0959
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6704
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    6.001
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.673
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1198
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1314
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0209P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0666
_reflns_number_gt                605
_reflns_number_total             1198
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800571k.txt
_cod_data_source_block           pbib
_cod_database_code               7103119