New ternary ligands consisting of an N4 bridging ligand and two terpyridines, and their Co(ii) and Ni(ii) dinuclear complexes. Structure, redox properties, and reaction with acid.
Kon, Hiroki; Nagata, Toshi; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5697–5705; doi:10.1039/c3dt33011g

data_7021228
_publ_section_title
;
 New ternary ligands consisting of an N4 bridging ligand and two
 terpyridines, and their Co(ii) and Ni(ii) dinuclear complexes. Structure,
 redox properties, and reaction with acid.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5697
_journal_page_last               5705
_journal_paper_doi               10.1039/c3dt33011g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C70 H57 Co2 N12 O5, 3(F6 P), 5(C3 H6 O)'
_chemical_formula_sum            'C85 H87 Co2 F18 N12 O10 P3'
_chemical_formula_weight         1989.46
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.0735(16)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.817(3)
_cell_length_b                   23.206(3)
_cell_length_c                   19.702(3)
_cell_measurement_reflns_used    23048
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.12
_cell_volume                     9047(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            69429
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.520
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4088.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.860
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         20404
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1011P)^2^+10.3176P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1837
_reflns_number_gt                16464
_reflns_number_total             20409
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt33011g.txt
_cod_data_source_block           Co-1
_cod_database_code               7021228