Solid-state structure and electronic states of hydrogen-bonded dimer of pyridyl-substituted tetrathiafulvalene salted with PF6−
Kanetou, Tomoaki; Tsunashima, Ryo; Hoshino, Norihisa; Akutagawa, Tomoyuki; RSC Adv. 7 (2017) 6236–; doi:10.1039/C6RA27814K

data_7227466
_publ_section_title
;
 Solid-state structure and electronic states of hydrogen-bonded dimer of
 pyridyl-substituted tetrathiafulvalene salted with PF6&#x2212;
;
_journal_issue                   11
_journal_name_full               'RSC Adv.'
_journal_page_first              6236
_journal_paper_doi               10.1039/C6RA27814K
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C22 H15 F6 N2 P S8'
_chemical_formula_sum            'C22 H15 F6 N2 P S8'
_chemical_formula_weight         708.82
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-11-30 deposited with the CCDC.
2017-01-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.9002(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   28.6106(6)
_cell_length_b                   6.00201(12)
_cell_length_c                   16.6897(3)
_cell_measurement_reflns_used    2243
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.20
_cell_measurement_theta_min      3.38
_cell_volume                     2620.22(9)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13911
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.471
_exptl_absorpt_correction_T_max  0.474
_exptl_absorpt_correction_T_min  0.259
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             1432.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2401
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0494P)^2^+2.4823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0882
_reflns_number_gt                2192
_reflns_number_total             2401
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6ra27814k2.cif
_cod_data_source_block           ttfpy2hpf6
_cod_database_code               7227466