Long-Range Magnetic Coupling through Extended π-Conjugated Aromatic Bridges in Dinuclear Copper(II) Metallacyclophanes
Emilio Pardo; Juan Faus; Miguel Julve; Francesc Lloret; M. Carmen Muñoz; Joan Cano; Xavier Ottenwaelder; Yves Journaux; Rosa Carrasco; Gonzalo Blay; Isabel Fernández; Rafael Ruiz-García; Journal of the American Chemical Society 125 (2003) 10770–10771; doi:10.1021/ja030060f

data_4114125
_publ_section_title
;
 Long-Range Magnetic Coupling through Extended \p-Conjugated Aromatic
 Bridges in Dinuclear Copper(II) Metallacyclophanes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10770
_journal_page_last               10771
_journal_paper_doi               10.1021/ja030060f
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C20 H30 Cu2 N4 Na4 O23'
_chemical_formula_weight         913.52
_chemical_name_systematic
;
tetrasodium bis(N,N'-1,4-phenylenebis(oxamate)) cuprate(II) undecahydrate
;
_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                100.428(2)
_cell_angle_beta                 98.9910(17)
_cell_angle_gamma                92.456(4)
_cell_formula_units_Z            1
_cell_length_a                   5.7650(3)
_cell_length_b                   11.1090(6)
_cell_length_c                   13.1560(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     816.26(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_measurement_method       w/2q
_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  0.0873
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7414
_diffrn_reflns_theta_full        27.35
_diffrn_reflns_theta_max         27.35
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        negligable
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.458
_exptl_absorpt_correction_type   phi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.492
_refine_diff_density_min         -1.505
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.139
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1780P)^2^+2.4037P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2193
_refine_ls_wR_factor_ref         0.2278
_reflns_number_gt                3128
_reflns_number_total             3524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja030060f.cif
_cod_data_source_block           C20H30Cu2N4Na4O23
_cod_database_code               4114125