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_7054082
_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         'C26 H22 Cl2 N4 O S8 Zn, C1 H4 O'
_chemical_formula_sum            'C27 H26 Cl2 N4 O2 S8 Zn'
_chemical_formula_weight         831.27
_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                96.439(7)
_cell_angle_beta                 90.342(7)
_cell_angle_gamma                110.707(8)
_cell_formula_units_Z            2
_cell_length_a                   8.1990(8)
_cell_length_b                   11.455(1)
_cell_length_c                   19.958(2)
_cell_measurement_reflns_used    26098
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.01
_cell_measurement_theta_min      2.82
_cell_volume                     1740.2(3)
_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 3.2g (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0744
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            53602
_diffrn_reflns_theta_full        29.01
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    1.373
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
The unit cell contains disordered methanol molecules which could not be reliably
modelled during refinement but the corresponding scattering contribution were
taken into account using SQUEEZE/PLATON procedure.
The solvent region contains about 35 e/cell in a void of 156 A3, which
corresponds to 2 molecules of methanol per cell , i.e 1 molecule of methanol
per formula unit and empirical formula, F(000), M, mu, D have been calculated
on this assumption.
;
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         9212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0590
_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^)+(0.0680P)^2^+3.4935P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                6830
_reflns_number_total             9212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00041a.txt
_cod_data_source_block           (MeS)3-TTF-SCH2CONH-Terpy-ZnCl2.MeOH
_cod_database_code               7054082