Uranium and Lanthanide Complexes with the 2-Mercapto Benzothiazolate Ligand: Evidence for a Specific Covalent Binding Site in the Differentiation of Isostructural Lanthanide(III) and Actinide(III) Compounds
Roger, Mathieu; Belkhiri, Lotfi; Arliguie, Thérèse; Thuéry, Pierre; Boucekkine, Abdou; Ephritikhine, Michel; Organometallics 27 (2008) 33–; doi:10.1021/om7007315

data_4070563
_publ_section_title
;
 Uranium and Lanthanide Complexes with the 2-Mercapto Benzothiazolate
 Ligand: Evidence for a Specific Covalent Binding Site in the
 Differentiation of Isostructural Lanthanide(III) and Actinide(III)
 Compounds
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              33
_journal_paper_doi               10.1021/om7007315
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C55 H75 K N3 Nd O11 S6'
_chemical_formula_weight         1329.88
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.0619(13)
_cell_length_b                   23.1566(7)
_cell_length_c                   21.2957(11)
_cell_measurement_reflns_used    138722
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      3.10
_cell_volume                     12358.9(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method       'one \f and three \w scans with 2\% steps'
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            138722
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_correction_T_min  0.567
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2003)'
_exptl_crystal_colour            'translucent light blue'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5512
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.490
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         11460
_refine_ls_number_restraints     332
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1516
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1772P)^2^+29.8132P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2784
_refine_ls_wR_factor_ref         0.3071
_reflns_number_gt                6861
_reflns_number_total             11460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7007315-file002.cif
_cod_data_source_block           7.thf
_cod_database_code               4070563