[U(TpMe2)2(bipy)]+: A Cationic Uranium(III) Complex with Single-Molecule-Magnet Behavior
Maria A. Antunes; Laura C. J. Pereira; Isabel C. Santos; Marinella Mazzanti; Joaquim Marçalo; Manuel Almeida; Inorganic Chemistry 50 (2011) 9915–9917; doi:10.1021/ic200705p

data_4326450
_publ_section_title
;
 [U(TpMe2)2(bipy)]+: A Cationic Uranium(III) Complex with
 Single-Molecule-Magnet Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9915
_journal_page_last               9917
_journal_paper_doi               10.1021/ic200705p
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         '2(C40 H52 B2 N14 U), 3(C2 H3 N), 2(I)'
_chemical_formula_sum            'C86 H113 B4 I2 N31 U2'
_chemical_formula_weight         2354.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.3710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.2210(7)
_cell_length_b                   18.1835(5)
_cell_length_c                   22.9469(7)
_cell_measurement_reflns_used    8956
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.10
_cell_volume                     9993.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0595
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23847
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.70
_exptl_absorpt_coefficient_mu    3.913
_exptl_absorpt_correction_T_max  0.8916
_exptl_absorpt_correction_T_min  0.4536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       plate
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.342
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         8818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                6577
_reflns_number_total             8818
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic200705p_si_002.cif
_cod_data_source_block           bipy-c2c
_cod_database_code               4326450