Trapping of anionic organic radicals by (TpMe2)2Ln (Ln = Sm, Eu).
Domingos, Angela; Lopes, Irene; Waerenborgh, João C; Marques, Noémia; Lin, G. Y.; Zhang, X. W.; Takats, Josef; McDonald, Robert; Hillier, Anna C.; Sella, Andrea; Elsegood, Mark R. J.; Day, Victor W.; Inorganic chemistry 46 (2007) 9415–9424; doi:10.1021/ic701364k

data_4338973
_publ_section_title
;
 Trapping of anionic organic radicals by (TpMe2)2Ln (Ln = Sm, Eu).
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9415
_journal_page_last               9424
_journal_paper_doi               10.1021/ic701364k
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C72 H97 B4 N24 O2 Sm2'
_chemical_formula_weight         1674.68
_chemical_name_systematic
;
 Bis[Bis(hydrido(tris-(3,5-dimethylpyrazolyl)borato)samarium(III)]-
  (mu-benzoquinone)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.510(11)
_cell_angle_beta                 70.610(10)
_cell_angle_gamma                69.940(12)
_cell_formula_units_Z            2
_cell_length_a                   14.8630(10)
_cell_length_b                   17.717(2)
_cell_length_c                   17.932(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      11.8
_cell_measurement_theta_min      8.1
_cell_volume                     4170.7(8)
_computing_cell_refinement       'CAD-4 software (Enraf Nonius, 1994)'
_computing_data_collection       'CAD-4 software (Enraf Nonius, 1994)'
_computing_data_reduction        'process-MolEN, (Fair,1990)'
_computing_molecular_graphics    ORTEP3(Farrugia,1997)
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CAD4-Enraf Nonius'
_diffrn_measurement_method       '\w-2\q scan'
_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  0.0576
_diffrn_reflns_av_sigmaI/netI    0.1227
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10526
_diffrn_reflns_theta_full        21.98
_diffrn_reflns_theta_max         21.98
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        3.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.8567
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   (North,1968)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1714
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         10125
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1442
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0555P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                5896
_reflns_number_total             10125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701364k-file001.cif
_cod_data_source_block           compound6
_cod_original_cell_volume        4170.7(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338973