Crystal Field Splitting of the Ground State of Terbium(III) and Dysprosium(III) Complexes with a Triimidazolyl Tripod Ligand and an Acetate Determined by Magnetic Analysis and Luminescence.
Shintoyo, Seira; Murakami, Keishiro; Fujinami, Takeshi; Matsumoto, Naohide; Mochida, Naotaka; Ishida, Takayuki; Sunatsuki, Yukinari; Watanabe, Masayuki; Tsuchimoto, Masanobu; Mrozinski, Jerzy; Coletti, Cecilia; Re, Nazzareno; Inorganic chemistry 53 (2014) 10359–10369; doi:10.1021/ic501453h

data_4341558
_publ_section_title
;
 Crystal Field Splitting of the Ground State of Terbium(III) and
 Dysprosium(III) Complexes with a Triimidazolyl Tripod Ligand and an
 Acetate Determined by Magnetic Analysis and Luminescence.
;
_journal_issue                   19
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10359
_journal_page_last               10369
_journal_paper_doi               10.1021/ic501453h
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C21 H33 Cl2 N10 O12 Tb'
_chemical_formula_sum            'C21 H33 Cl2 N10 O12 Tb'
_chemical_formula_weight         847.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 92.9486(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.1674(5)
_cell_length_b                   10.5558(4)
_cell_length_c                   17.4175(6)
_cell_measurement_reflns_used    23013
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.04
_cell_volume                     3152.14(19)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0664
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27578
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_T_max  0.304
_exptl_absorpt_correction_T_min  0.136
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1696.00
_exptl_crystal_size_max          0.573
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.479
_refine_diff_density_max         3.090
_refine_diff_density_min         -2.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6038
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0047Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1618
_reflns_number_gt                6038
_reflns_number_total             7051
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic501453h_si_002.cif
_cod_data_source_block           Tb(H3L)ac2ClO4
_cod_original_cell_volume        3152.16(17)
_cod_database_code               4341558