Enhancement of Optical Faraday Effect of Nonanuclear Tb(III) Complexes.
Nakanishi, Takayuki; Suzuki, Yuki; Doi, Yoshihiro; Seki, Tomohiro; Koizumi, Hitoshi; Fushimi, Koji; Fujita, Koji; Hinatsu, Yukio; Ito, Hajime; Tanaka, Katsuhisa; Hasegawa, Yasuchika; Inorganic chemistry 53 (2014) 7635–7641; doi:10.1021/ic5009363

data_4340042
_publ_section_title
;
 Enhancement of Optical Faraday Effect of Nonanuclear Tb(III) Complexes.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7635
_journal_page_last               7641
_journal_paper_doi               10.1021/ic5009363
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C176 H218 N O61 Tb9'
_chemical_formula_sum            'C176 H218 N O61 Tb9'
_chemical_formula_weight         4753.96
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            4
_cell_length_a                   29.0611(5)
_cell_length_b                   20.9836(4)
_cell_length_c                   31.5583(6)
_cell_measurement_reflns_used    94453
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.00
_cell_volume                     19244.5(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, 2011)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.1293
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            184917
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.334
_exptl_absorpt_correction_T_max  0.434
_exptl_absorpt_correction_T_min  0.214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9416.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.60
_refine_diff_density_min         -1.31
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1155
_refine_ls_number_reflns         22000
_refine_ls_number_restraints     392
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0587P)^2^+158.0824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1609
_reflns_number_gt                15076
_reflns_number_total             22000
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic5009363_si_002.cif
_cod_data_source_block           '_CCDC-956692_(Tb9(sal-Bu))'
_cod_depositor_comments
'Adding full bibliography for 4340041--4340042.cif.'
_cod_database_code               4340042