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_4329949
_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         'C29 H19 Cl4 N9 O S4 Zn2'
_chemical_formula_sum            'C29 H19 Cl4 N9 O S4 Zn2'
_chemical_formula_weight         910.31
_chemical_name_systematic
;
 ?
;
_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                66.093(9)
_cell_angle_beta                 81.184(10)
_cell_angle_gamma                76.518(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4652(15)
_cell_length_b                   13.1499(19)
_cell_length_c                   13.3930(16)
_cell_measurement_reflns_used    5699
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.56
_cell_volume                     1791.2(4)
_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 0.968
_diffrn_measured_fraction_theta_max 0.943
_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  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13905
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.911
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 '(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.902
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7744
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^+1.8592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1563
_reflns_number_gt                5070
_reflns_number_total             7744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301117h_si_002_4.cif
_cod_data_source_block           4
_cod_database_code               4329949