Structure and Magnetism of Dinuclear Copper(II) Metallacyclophanes with Oligoacenebis(oxamate) Bridging Ligands: Theoretical Predictions on Wirelike Magnetic Coupling
Emilio Pardo; Rosa Carrasco; Rafael Ruiz-García; Miguel Julve; Francesc Lloret; M. Carmen Muñoz; Yves Journaux; Eliseo Ruiz; Joan Cano; Journal of the American Chemical Society 130 (2008) 576–585; doi:10.1021/ja0747066

data_4107281
_publ_section_title
;
 Structure and Magnetism of Dinuclear Copper(II) Metallacyclophanes with
 Oligoacenebis(oxamate) Bridging Ligands: Theoretical Predictions on
 Wirelike Magnetic Coupling
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              576
_journal_page_last               585
_journal_paper_doi               10.1021/ja0747066
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C124 H108 Cu2 N4 O20 P4'
_chemical_formula_weight         2225.10
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.376(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.024(5)
_cell_length_b                   24.939(3)
_cell_length_c                   16.859(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      12
_cell_volume                     6184(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0607
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8252
_diffrn_reflns_theta_full        22.53
_diffrn_reflns_theta_max         22.53
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.798
_refine_diff_density_min         -1.270
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0025(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         7925
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2693
_reflns_number_gt                2988
_reflns_number_total             7925
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0747066rom20070712_100534.cif
_cod_data_source_block           ja182
_cod_original_cell_volume        6184(2)
_cod_database_code               4107281