Synthesis and Characterization of Several Dicopper(I) Complexes and a Spin-Delocalized Dicopper(I,II) Mixed-Valence Complex Using a 1,8-Naphthyridine-Based Dinucleating Ligand
Chuan He; Stephen J. Lippard; Inorganic Chemistry 39 (2000) 5225–5231; doi:10.1021/ic0005339

data_4321555
_publ_section_title
;
 Synthesis and Characterization of Several Dicopper(I) Complexes and a
 Spin-Delocalized Dicopper(I,II) Mixed-Valence Complex Using a
 1,8-Naphthyridine-Based Dinucleating Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5225
_journal_page_last               5231
_journal_paper_doi               10.1021/ic0005339
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C50 H46 Cu2 F6 N6 O6 S2'
_chemical_formula_weight         1132.13
_chemical_name_common            '[Cu2(TBAN)(py)2](OTf)2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 101.369(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   15.490(5)
_cell_length_b                   15.846(5)
_cell_length_c                   21.070(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5070(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15767
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.998
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.798
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.798
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0326
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                4448
_reflns_number_total             5856
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0005339_2.cif
_cod_data_source_block           Compound2
_cod_database_code               4321555