Synthesis, Structure, Luminescence, and Magnetic Properties of a Single-Ion Magnet "mer"-[Tris(N-[(imidazol-4-yl)-methylidene]-dl-phenylalaninato)terbium(III) and Related "fac"-dl-Alaninato Derivative.
Yamauchi, Suguru; Fujinami, Takeshi; Matsumoto, Naohide; Mochida, Naotaka; Ishida, Takayuki; Sunatsuki, Yukinari; Watanabe, Masayuki; Tsuchimoto, Masanobu; Coletti, Cecilia; Re, Nazzareno; Inorganic chemistry 53 (2014) 5961–5971; doi:10.1021/ic5001599

data_4338718
_publ_section_title
;
 Synthesis, Structure, Luminescence, and Magnetic Properties of a
 Single-Ion Magnet
 &quot;mer&quot;-[Tris(N-[(imidazol-4-yl)-methylidene]-dl-phenylalaninato)terbium(III)
 and Related &quot;fac&quot;-dl-Alaninato Derivative.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5961
_journal_page_last               5971
_journal_paper_doi               10.1021/ic5001599
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C39 H36 N9 O6 Tb, 8.75(H2 O)'
_chemical_formula_sum            'C39 H53.5 N9 O14.75 Tb'
_chemical_formula_weight         1043.33
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      88
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   22.7959(4)
_cell_length_b                   22.7959(4)
_cell_length_c                   35.2149(7)
_cell_measurement_reflns_used    77198
_cell_measurement_temperature    108
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.02
_cell_volume                     18299.5(6)
_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      108
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0701
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            128471
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.618
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8536.00
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.121
_refine_diff_density_max         2.900
_refine_diff_density_min         -3.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     567
_refine_ls_number_reflns         8383
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0070Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1908
_reflns_number_gt                8383
_reflns_number_total             10422
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic5001599_si_002.cif
_cod_data_source_block           TbDLphe(108K)
_cod_depositor_comments
'Adding full bibliography for 4338717--4338718.cif.'
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C39 H53.50 N9 O14.75 Tb'
_cod_database_code               4338718