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_4338972
_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            'C51 H72 B2 N12 O2 Sm'
_chemical_formula_weight         1057.18
_chemical_name_systematic
;
  Bis(hydrido(tris-(3,5-dimethylpyrazolyl)borato)samarium(III) para-
  (3,5-di-t-Butyl)benzohemiquinone
;
_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                89.96(3)
_cell_angle_beta                 74.29(3)
_cell_angle_gamma                71.14(3)
_cell_formula_units_Z            2
_cell_length_a                   10.924(2)
_cell_length_b                   15.044(3)
_cell_length_c                   18.785(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      12.5
_cell_volume                     2799.5(12)
_computing_cell_refinement       'Syntex P-1'
_computing_data_collection       'Syntex P-1'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Syntex P-1'
_diffrn_measurement_method       '\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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7948
_diffrn_reflns_theta_full        22.96
_diffrn_reflns_theta_max         22.96
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 300
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    1.096
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '360 deg. psi-scans for 6 reflections'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         7668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0655P)^2^+0.5963P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                5609
_reflns_number_total             7668
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701364k-file001.cif
_cod_data_source_block           compound4(JTF4)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        2799.5(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338972