Synthesis, Crystal Structure, and Magnetic Properties of the First Nonanuclear Lanthanide(III)-Copper(II) Complexes of Macrocyclic Oxamide [NaLn2Cu6] (Macrocyclic Oxamide = 1,4,8,11-Tetraazacyclotradecanne-2,3-dione, Ln = Pr, Nd)
Jin-Kui Tang; Yi-Zhi Li; Qing-Lun Wang; En-Qing Gao; Dai-Zheng Liao; Zong-Hui Jiang; Shi-Ping Yan; Peng Cheng; Liu-Fang Wang; Geng-Lin Wang; Inorganic Chemistry 41 (2002) 2188–2192; doi:10.1021/ic010674q

data_4317839
_publ_contact_author
;
  Dai-Zheng Liao
  Department of Chemistry, Nankai University, Tianjin 300071,China
;
_publ_contact_author_email       ' coord@nankai.edu.cn '
_publ_section_title
;
 Synthesis, Crystal Structure, and Magnetic Properties of the First
 Nonanuclear Lanthanide(III)-Copper(II) Complexes of Macrocyclic Oxamide
 [NaLn2Cu6] (Macrocyclic Oxamide =
 1,4,8,11-Tetraazacyclotradecanne-2,3-dione, Ln = Pr, Nd)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2188
_journal_page_last               2192
_journal_paper_doi               10.1021/ic010674q
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C60 H132 Cl7 Cu6 N24 Na O48 Pr2'
_chemical_formula_weight         2892.10
_chemical_name_systematic
;
  ?
;
_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                98.064(2)
_cell_angle_beta                 96.378(2)
_cell_angle_gamma                114.2700(10)
_cell_formula_units_Z            1
_cell_length_a                   13.8802(11)
_cell_length_b                   14.4124(11)
_cell_length_c                   16.1663(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2867.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0103
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26176
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    2.181
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.019
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         13088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0111
_refine_ls_R_factor_gt           0.0104
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0223
_refine_ls_wR_factor_ref         0.0235
_reflns_number_gt                12509
_reflns_number_total             13088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010674q_1.cif
_cod_data_source_block           1
_cod_database_code               4317839