Influencing the coordination mode of tbta (tbta = tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine) in dicobalt complexes through changes in metal oxidation states.
Schweinfurth, David; Klein, Johannes; Hohloch, Stephan; Dechert, Sebastian; Demeshko, Serhiy; Meyer, Franc; Sarkar, Biprajit; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6944–6952; doi:10.1039/c3dt00102d

data_7022567
_publ_section_title
;
 Influencing the coordination mode of tbta (tbta =
 tris[(1-benzyl-1H-1,2,3-triazol-4-yl)methyl]amine) in dicobalt complexes
 through changes in metal oxidation states.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6944
_journal_page_last               6952
_journal_paper_doi               10.1039/c3dt00102d
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'C68 H63 Cl2 Co2 N21 O4 2+, 2(C2 H3 N), 2(B F4 -)'
_chemical_formula_sum            'C72 H69 B2 Cl2 Co2 F8 N23 O4'
_chemical_formula_weight         1682.88
_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
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_cell_angle_beta                 91.903(3)
_cell_angle_gamma                110.416(3)
_cell_formula_units_Z            1
_cell_length_a                   11.2933(4)
_cell_length_b                   11.5315(4)
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_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      1.33
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_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25772
_diffrn_reflns_theta_full        26.76
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.9291
_exptl_absorpt_correction_T_min  0.7228
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.22
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0482
_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^)+(0.0483P)^2^+1.1032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1058
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3dt00102d.txt
_cod_data_source_block           bis3
_cod_original_cell_volume        1868.66(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022567