Synthesis and Magnetism of Neutral, Linear Metallocene Complexes of Terbium(II) and Dysprosium(II).
Gould, Colin A.; McClain, K. Randall; Yu, Jason M.; Groshens, Thomas J.; Furche, Filipp; Harvey, Benjamin G.; Long, Jeffrey R.; Journal of the American Chemical Society 141 (2019) 12967–12973; doi:10.1021/jacs.9b05816

data_4127837
_publ_section_title
;
 Synthesis and Magnetism of Neutral, Linear Metallocene Complexes of
 Terbium(II) and Dysprosium(II).
;
_journal_issue                   33
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12967
_journal_page_last               12973
_journal_paper_doi               10.1021/jacs.9b05816
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C40 H70 Tb'
_chemical_formula_sum            'C40 H70 Tb'
_chemical_formula_weight         709.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 91.7570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.9617(3)
_cell_length_b                   13.0994(4)
_cell_length_c                   12.8416(4)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      45.2370
_cell_measurement_theta_min      2.4067
_cell_volume                     1843.08(9)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2015.5.1.2'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       'Profile Data From w Scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45234
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.943
_exptl_absorpt_correction_T_max  0.7492
_exptl_absorpt_correction_T_min  0.6201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            Amber-Orange
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.184
_refine_diff_density_max         2.338
_refine_diff_density_min         -0.607
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         5372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0362P)^2^+4.1952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                4548
_reflns_number_total             5372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b05816_si_004.cif
_cod_data_source_block           I
_cod_database_code               4127837
_shelx_res_checksum              12694
_shelx_hkl_checksum              96720