Synthesis, Structure, Luminescent, and Magnetic Properties of Carbonato-Bridged ZnII2LnIII2 Complexes [(μ4-CO3)2{ZnIILnLnIII(NO3)}2] (LnIII= GdIII, TbIII, DyIII; L1=N,N'-Bis(3-methoxy-2-oxybenzylidene)-1,3-propanediaminato, L2=N,N'-Bis(3-ethoxy-2-oxybenzylidene)-1,3-propanediaminato)
Kiyomi Ehama; Yusuke Ohmichi; Soichiro Sakamoto; Takeshi Fujinami; Naohide Matsumoto; Naotaka Mochida; Takayuki Ishida; Yukinari Sunatsuki; Masanobu Tsuchimoto; Nazzareno Re; Inorganic Chemistry 52 (2013) 12828–12841; doi:10.1021/ic4022273

data_4336656
_publ_contact_author_email       naohide@aster.sci.kumamoto-u.ac.jp
_publ_contact_author_fax         +81-96-342-3390
_publ_contact_author_name        'Naohide Matsumoto'
_publ_contact_author_phone       +81-96-342-3390
_publ_section_title
;
 Synthesis, Structure, Luminescent, and Magnetic Properties of
 Carbonato-Bridged ZnII2LnIII2 Complexes [(\m4-CO3)2{ZnIILnLnIII(NO3)}2]
 (LnIII= GdIII, TbIII, DyIII;
 L1=N,N'-Bis(3-methoxy-2-oxybenzylidene)-1,3-propanediaminato,
 L2=N,N'-Bis(3-ethoxy-2-oxybenzylidene)-1,3-propanediaminato)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12828
_journal_page_last               12841
_journal_paper_doi               10.1021/ic4022273
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C46 H57 Dy2 N6 O22.50 Zn2'
_chemical_formula_sum            'C46 H57 Dy2 N6 O22.5 Zn2'
_chemical_formula_weight         1509.74
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                83.7500(12)
_cell_angle_beta                 80.9300(14)
_cell_angle_gamma                83.7770(12)
_cell_formula_units_Z            2
_cell_length_a                   10.3666(4)
_cell_length_b                   13.7360(5)
_cell_length_c                   18.9393(8)
_cell_measurement_reflns_used    19980
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.00
_cell_volume                     2635.86(18)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25975
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.793
_exptl_absorpt_correction_T_max  0.613
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       block
_exptl_crystal_F_000             1494.00
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.129
_refine_diff_density_max         3.260
_refine_diff_density_min         -1.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     748
_refine_ls_number_reflns         9968
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0089Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                9968
_reflns_number_total             11948
_reflns_threshold_expression     F>2.0\s(F)
_cod_data_source_file            ic4022273_si_002_1.cif
_cod_data_source_block           ZnDy2
_cod_original_cell_volume        2635.88(17)
_cod_original_formula_sum        'C46 H57 Dy2 N6 O22.50 Zn2'
_cod_database_code               4336656