Terpyridine–tetrathiafulvalene hybrid ligands and their electroactive metal complexes
Belhadj, Esmah; El-Ghayoury, Abdelkrim; Ripaud, Emilie; Zorina, Leokadiya; Allain, Magali; Batail, Patrick; Mazari, Miloud; Sallé, Marc; New Journal of Chemistry 37 (2013) 1427–; doi:10.1039/c3nj00041a

data_7054079
_publ_section_title
;
 Terpyridine--tetrathiafulvalene hybrid ligands and their electroactive
 metal complexes
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1427
_journal_paper_doi               10.1039/c3nj00041a
_journal_volume                  37
_journal_year                    2013
_chemical_formula_moiety         'C24 H16 N4 O S6, C2 H6 O S'
_chemical_formula_sum            'C26 H22 N4 O2 S7'
_chemical_formula_weight         646.90
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.935(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.167(3)
_cell_length_b                   19.979(5)
_cell_length_c                   15.367(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5659(2)
_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 (Sir92,Altomare et al.,1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0718
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26564
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         4935
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0675
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0335P)^2^+37.7378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1680
_reflns_number_gt                2638
_reflns_number_total             4935
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3nj00041a.txt
_cod_data_source_block           EDT-TTF-CONH-Tpy.DMSO
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7054079