Synthesis, Structures, and Magnetic Properties of Heteronuclear Cu(II)-Ln(III) (Ln = La, Gd, or Tb) Complexes
Feng He; Ming-Liang Tong; Xiao-Ming Chen; Inorganic Chemistry 44 (2005) 8285–8292; doi:10.1021/ic0507159

data_4309946
_publ_section_title
;
Synthesis, Structures, and Magnetic Properties of Heteronuclear
Cu(II)-Ln(III) (Ln = La, Gd, or Tb) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8285
_journal_page_last               8292
_journal_paper_doi               10.1021/ic0507159
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C12 H16 Cu N5 O13 Tb'
_chemical_formula_weight         660.76
_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                 104.4380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6049(5)
_cell_length_b                   19.5974(13)
_cell_length_c                   13.6724(9)
_cell_measurement_temperature    298(2)
_cell_volume                     1973.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(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     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11877
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    4.713
_exptl_absorpt_correction_T_max  0.6929
_exptl_absorpt_correction_T_min  0.2909
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         4573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0349P)^2^+1.1526P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                4033
_reflns_number_total             4573
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0507159si20050507_083030_2.cif
_cod_data_source_block           compoud_1.Tb
_cod_database_code               4309946