Halogen bonding interactions with the [Mo3S7Cl6]2− cluster anion in the mixed valence salt [EDT-TTFI2]4[Mo3S7Cl6]·CH3CN
Alberola, Antonio; Fourmigué, Marc; Gómez-García, Carlos J.; Llusar, Rosa; Triguero, Sonia; New Journal of Chemistry 32 (2008) 1103–; doi:10.1039/b800298c

data_7051928
_publ_section_title
;
 Halogen bonding interactions with the [Mo3S7Cl6]2&#x2212; cluster
 anion in the mixed valence salt [EDT-TTFI2]4[Mo3S7Cl6]&#x00B7;CH3CN
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1103
_journal_paper_doi               10.1039/b800298c
_journal_volume                  32
_journal_year                    2008
_chemical_formula_moiety         '(C8 H4 I2 S6)4, Mo3 S7 Cl6, C2 H3 N'
_chemical_formula_sum            'C34 H19 Cl6 I8 Mo3 N S31'
_chemical_formula_weight         2951.08
_chemical_name_common            (EDT-TTFI2)4(Mo3S7Cl6)(CH3CN)
_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                76.2650(10)
_cell_angle_beta                 74.578(2)
_cell_angle_gamma                78.0550(10)
_cell_formula_units_Z            2
_cell_length_a                   13.6879(4)
_cell_length_b                   14.8842(3)
_cell_length_c                   20.1813(5)
_cell_measurement_reflns_used    2708
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.50
_cell_volume                     3804.53(17)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_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  0.1269
_diffrn_reflns_av_sigmaI/netI    0.1494
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            63914
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    4.827
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.882088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2756
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.677
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.286
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     742
_refine_ls_number_reflns         17437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0624
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1151P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.2348
_reflns_number_gt                7708
_reflns_number_total             17437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800298c.txt
_cod_data_source_block           sr10
_cod_original_cell_volume        3804.53(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7051928