A bi-TTF with a bipyridine spacer: 4,4'-bis[(3,6,7-trimethylsulfanyltetrathiafulvalen-2-yl)sulfanylmethyl]-2,2'-bipyridine
Kaboub, Lakhemici; Fabre, Jean-Marc; Legros, Jean-Pierre; Acta Crystallographica Section E 64 (2008) o2484–o2485; doi:10.1107/S1600536808039111

data_2220287
_publ_section_title
;A bi-TTF with a bipyridine spacer:
 4,4'-bis[(3,6,7-trimethylsulfanyltetrathiafulvalen-2-yl)sulfanylmethyl]-2,2'-bipyridine
;
_journal_coeditor_code           NC2124
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2484
_journal_page_last               o2485
_journal_paper_doi               10.1107/S1600536808039111
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C30 H28 N2 S16'
_chemical_formula_moiety         'C30 H28 N2 S16'
_chemical_formula_sum            'C30 H28 N2 S16'
_chemical_formula_weight         929.50
_chemical_melting_point          431
_chemical_name_common
;
bi-TTF(bipyridine)
;
_chemical_name_systematic
;
4,4'-bis[(3,6,7-trimethylsulfanyltetrathiafulvalen-2-yl)sulfanylmethyl]-
2,2'-bipyridine
;
_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                88.973(12)
_cell_angle_beta                 80.071(13)
_cell_angle_gamma                72.245(13)
_cell_formula_units_Z            1
_cell_length_a                   7.4840(12)
_cell_length_b                   7.7691(11)
_cell_length_c                   17.707(3)
_cell_measurement_reflns_used    1223
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.93
_cell_volume                     965.2(3)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics
;
<i>ORTEPIII</i> (Burnett & Johnson, 1996),
<i>CAMERON</i> (Watkin <i>et al.</i>, 1993) and  <i>ORTEP-3</i>
(Farrugia, 1997)
;
_computing_publication_material  '<i>WinGX</i> (Farrugia, 1999)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR92</i> (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Oxford Diffraction XCalibur diffractometer with CCD detector
;
_diffrn_measurement_method       '\f and \w'
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6690
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.924
_exptl_absorpt_correction_T_max  0.9369
_exptl_absorpt_correction_T_min  0.8843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.834
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0277P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                1942
_reflns_number_total             3391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2124.cif
_cod_data_source_block           I
_cod_database_code               2220287
_cod_database_fobs_code          2220287