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_7054081
_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         'C52 H44 N8 Ni O2 S16, 2(Cl O4), 0.5(H2 O)'
_chemical_formula_sum            'C52 H45 Cl2 N8 Ni O10.5 S16'
_chemical_formula_weight         1592.53
_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                83.0(1)
_cell_angle_beta                 88.3(1)
_cell_angle_gamma                77.74(9)
_cell_formula_units_Z            2
_cell_length_a                   8.967(9)
_cell_length_b                   17.79(1)
_cell_length_c                   21.38(2)
_cell_measurement_reflns_used    5180
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.13
_cell_volume                     3308(5)
_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 3.2i (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 0.982
_diffrn_measured_fraction_theta_max 0.967
_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  0.2350
_diffrn_reflns_av_sigmaI/netI    0.3547
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49431
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
'(SADABS (Sheldrick, Bruker, 2008))'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1630
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.086
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     817
_refine_ls_number_reflns         14074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.3442
_refine_ls_R_factor_gt           0.1152
_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^)+(0.1129P)^2^+12.0684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2286
_refine_ls_wR_factor_ref         0.3306
_reflns_number_gt                4340
_reflns_number_total             14074
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00041a.txt
_cod_data_source_block
'[{(MeS)3-TTF-SCH2CONH-Tpy}2Ni]*(ClO4)2*0.5(H2O)'
_cod_database_code               7054081