An Unprecedented Asymmetric End-On Azido-Bridged Copper(II) Imino Nitroxide Complex: Structure, Magnetic Properties, and Density Functional Theory Analysis
Li, Licun; Liao, Daizheng; Jiang, Zonghui; Mouesca, Jean-Marie; Rey, Paul; Inorganic Chemistry 45 (2006) 7665–7670; doi:10.1021/ic0606429

data_4332660
_publ_section_title
;
 An Unprecedented Asymmetric End-On Azido-Bridged Copper(II) Imino
 Nitroxide Complex: Structure, Magnetic Properties, and Density Functional
 Theory Analysis
;
_journal_issue                   19
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7665
_journal_page_last               7670
_journal_paper_doi               10.1021/ic0606429
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C24 H32 Cu2 N18 O2'
_chemical_formula_weight         731.76
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.00
_cell_angle_beta                 103.571(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9638(15)
_cell_length_b                   19.811(3)
_cell_length_c                   7.2993(10)
_cell_measurement_temperature    298(2)
_cell_volume                     1541.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6339
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    1.437
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2720
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0590P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                1732
_reflns_number_total             2720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0606429sup1.cif
_cod_data_source_block           000913a
_cod_database_code               4332660