One- and Two-Electron-Transfer Reactions of (dpp-Bian)Sm(dme)3
Igor L. Fedushkin; Olga V. Maslova; Markus Hummert; Herbert Schumann; Inorganic Chemistry 49 (2010) 2901–2910; doi:10.1021/ic902439x

data_4315174
_publ_section_title
;
 One- and Two-Electron-Transfer Reactions of (dpp-Bian)Sm(dme)3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2901
_journal_page_last               2910
_journal_paper_doi               10.1021/ic902439x
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C43.5 H54 Br2 N2 O2 Sm'
_chemical_formula_weight         947.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.641(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.9920(11)
_cell_length_b                   14.1640(7)
_cell_length_c                   15.4260(10)
_cell_measurement_reflns_used    2885
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7926
_cell_measurement_theta_min      3.0067
_cell_volume                     4185.2(4)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
        (compiled Apr 13 2006,12:24:59)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
        (compiled Apr 13 2006,12:24:59)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.10 (release 13-04-2006 CrysAlis171 .NET)
        (compiled Apr 13 2006,12:24:59)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.3031
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S Sapphire'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1175
_diffrn_reflns_av_sigmaI/netI    0.3225
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20306
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    3.349
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_correction_T_min  0.5398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
 Platon SQUEEZE proceedure was applied to a highly disordered molecule  
 of toluene. Although the atoms do not appear in the tables for atomic 
 coordinates and equivalent isotropic/unisotropic displacement 
 parameters they are considered in SFAC in order to get the correct 
 values for MW and density.
;
_refine_diff_density_max         1.118
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.853
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     434
_refine_ls_number_reflns         7349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.853
_refine_ls_R_factor_all          0.1590
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0522P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                2839
_reflns_number_total             7349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902439x_si_002.cif
_cod_data_source_block           xmh206
_cod_original_formula_sum        'C43.50 H54 Br2 N2 O2 Sm'
_cod_database_code               4315174