Balancing framework densification with charged, halogen-bonded-π-conjugated linkages: [PPh4]2{[E-TTF‒I2][Re6Se8(CN)6]} versus [PPh4]2[EDT-TTF‒I]2{[EDT-TTF‒I][Re6Se8(CN)6]}
Ranganathan, Anupama; El-Ghayoury, Abdelkrim; Mézière, Cécile; Harté, Etienne; Clérac, Rodolphe; Batail, Patrick; Chemical Communications (Cambridge, United Kingdom)  (2006) 2878–2880; doi:10.1039/b600159a

data_7101253
_publ_section_title
;
 Balancing framework densification with charged, halogen-bonded-\p-conjugated
 linkages: [PPh4]2{[E-TTF--I2][Re6Se8(CN)6]} versus
 [PPh4]2[EDT-TTF--I]2{[EDT-TTF--I][Re6Se8(CN)6]}
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   27
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2878
_journal_page_last               2880
_journal_paper_doi               10.1039/b600159a
_journal_year                    2006
_chemical_formula_sum            'C26 H18.33 I N2 P0.67 Re2 S6 Se2.67'
_chemical_formula_weight         1281.29
_chemical_name_common
;
iodo-ethylenedithiotetrathiafulvalene-hexanuclear-rhenium-
selenocyanide tetraphenylphosphonium complex
;
_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                65.92(1)
_cell_angle_beta                 74.42(1)
_cell_angle_gamma                74.69(1)
_cell_formula_units_Z            3
_cell_length_a                   12.860(1)
_cell_length_b                   13.371(1)
_cell_length_c                   16.230(1)
_cell_measurement_reflns_used    180
_cell_measurement_temperature    293(2)
_cell_volume                     2416.1(3)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Direct Methods SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.0543
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            62262
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    11.925
_exptl_absorpt_correction_T_max  0.4488
_exptl_absorpt_correction_T_min  0.3287
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   'SADABS (Sheldrick, Bruker, 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             1763
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.334
_refine_diff_density_min         -4.051
_refine_diff_density_rms         0.676
_refine_ls_extinction_coef       0.00338(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         20406
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1251
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0828P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1364
_refine_ls_wR_factor_ref         0.1741
_reflns_number_gt                11443
_reflns_number_total             20406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b600159a.txt
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101253