Coordination Chemistry of 2,2'-Bipyridyl- and 2,2':6',2″-Terpyridyl-Substituted BEDT-TTFs: Formation of a Supramolecular Capsule Motif by the Iron(II) Tris Complex of 2,2'-Bipyridine-4-thiomethyl-BEDT-TTF.
Wang, Qiang; Martin, Lee; Blake, Alexander J.; Day, Peter; Akutsu, Hiroki; Wallis, John D.; Inorganic chemistry 55 (2016) 8543–8551; doi:10.1021/acs.inorgchem.6b01101

data_4348306
_publ_section_title
;
 Coordination Chemistry of 2,2'-Bipyridyl- and
 2,2':6',2&#x2033;-Terpyridyl-Substituted BEDT-TTFs: Formation of a
 Supramolecular Capsule Motif by the Iron(II) Tris Complex of
 2,2'-Bipyridine-4-thiomethyl-BEDT-TTF.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8543
_journal_page_last               8551
_journal_paper_doi               10.1021/acs.inorgchem.6b01101
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C63 H48 Fe N6 S27 2+, 2(P F6 -)'
_chemical_formula_sum            'C63 H48 F12 Fe N6 P2 S27'
_chemical_formula_weight         2100.48
_chemical_name_systematic
; 
Bis complex of Iron(II) tris((BEDT-TTF)methylthio-4-2,2'-bipyridine
PF6 salt. 
;
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   23.8874(12)
_cell_length_b                   23.8874(12)
_cell_length_c                   36.086(4)
_cell_measurement_reflns_used    6930
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     17832(2)
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.624 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    ' ? '
_computing_publication_material
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 20088)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.056
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            33514
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.13
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       block
_exptl_crystal_F_000             6384
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
See above.
;
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.64
_refine_diff_density_rms         0.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.85
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         6963
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      0.89
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0955P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.137
_refine_ls_wR_factor_ref         0.149
_reflns_number_gt                3760
_reflns_number_total             6963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01101_si_002.cif
_cod_data_source_block           QWE233final
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4348306