Tetrathiafulvalene-Triazine-Dipyridylamines as Multifunctional Ligands for Electroactive Complexes: Synthesis, Structures, and Theoretical Study
Diana G. Branzea; Arnaud Fihey; Thomas Cauchy; Abdelkrim El-Ghayoury; Narcis Avarvari; Inorganic Chemistry 51 (2012) 8545–8556; doi:10.1021/ic301117h

data_4329948
_publ_section_title
;
 Tetrathiafulvalene-Triazine-Dipyridylamines as Multifunctional Ligands
 for Electroactive Complexes: Synthesis, Structures, and Theoretical Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8545
_journal_page_last               8556
_journal_paper_doi               10.1021/ic301117h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C58 H38 Cl4 N18 O24 S8 Zn2'
_chemical_formula_sum            'C58 H38 Cl4 N18 O24 S8 Zn2'
_chemical_formula_weight         1900.08
_chemical_name_systematic
;
 ?
;
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 91.132(18)
_cell_angle_gamma                90.000(17)
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_cell_length_b                   16.1960(16)
_cell_length_c                   21.525(4)
_cell_measurement_reflns_used    12803
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      2.4
_cell_volume                     3955.7(16)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  KappaCCD
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_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       14
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_diffrn_reflns_limit_k_min       -20
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_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_T_max  0.746
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_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            red
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_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.720
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     514
_refine_ls_number_reflns         8808
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_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+9.1394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.2258
_reflns_number_gt                4815
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_reflns_threshold_expression     >2sigma(I)
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_cod_database_code               4329948