Carbonato-Bridged NiII2LnIII2 (LnIII= GdIII, TbIII, DyIII) Complexes Generated by Atmospheric CO2 Fixation and Their Single-Molecule-Magnet Behavior: [(μ4-CO3)2{NiII(3-MeOsaltn)(MeOH or H2O)LnIII(NO3)}2].solvent [3-MeOsaltn =N,N'-Bis(3-methoxy-2-oxybenzylidene)-1,3-propanediaminato]
Soichiro Sakamoto; Takeshi Fujinami; Koshiro Nishi; Naohide Matsumoto; Naotaka Mochida; Takayuki Ishida; Yukinari Sunatsuki; Nazzareno Re; Inorganic Chemistry 52 (2013) 7218–7229; doi:10.1021/ic4008312

data_4335248
_publ_section_title
;
 Carbonato-Bridged NiII2LnIII2 (LnIII= GdIII, TbIII, DyIII) Complexes
 Generated by Atmospheric CO2 Fixation and Their Single-Molecule-Magnet
 Behavior: [(\m4-CO3)2{NiII(3-MeOsaltn)(MeOH or H2O)LnIII(NO3)}2].solvent
 [3-MeOsaltn =N,N'-Bis(3-methoxy-2-oxybenzylidene)-1,3-propanediaminato]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7218
_journal_page_last               7229
_journal_paper_doi               10.1021/ic4008312
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C22 H27 Gd N4 Ni O12'
_chemical_formula_sum            'C22 H27 Gd N4 Ni O12'
_chemical_formula_weight         755.42
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.1720(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.3577(7)
_cell_length_b                   12.5279(6)
_cell_length_c                   17.2961(8)
_cell_measurement_reflns_used    22315
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      3.11
_cell_volume                     2627.0(2)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_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  0.0554
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24149
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.297
_exptl_absorpt_correction_T_max  0.246
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       block
_exptl_crystal_F_000             1500.00
_exptl_crystal_size_max          0.715
_exptl_crystal_size_mid          0.628
_exptl_crystal_size_min          0.425
_refine_diff_density_max         1.750
_refine_diff_density_min         -1.660
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5489
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0025Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1190
_reflns_number_gt                5489
_reflns_number_total             5898
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic4008312_si_003_4.cif
_cod_data_source_block           120913(Ni-Gd)
_cod_database_code               4335248