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_4315177
_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            'C94 H128 I2 N4 O4 Sm2'
_chemical_formula_weight         1932.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.302(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.136(5)
_cell_length_b                   16.036(5)
_cell_length_c                   18.866(5)
_cell_measurement_reflns_used    10358
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.8568
_cell_measurement_theta_min      2.9573
_cell_volume                     4607(2)
_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    'SIR97 - J. Appl. Cryst. (1999) 32, 115-119'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 16.3031
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0972
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27964
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    1.981
_exptl_absorpt_correction_T_max  0.7689
_exptl_absorpt_correction_T_min  0.6478
_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    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.204
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         10269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.087
_refine_ls_shift/su_mean         0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0235P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0604
_reflns_number_gt                6126
_reflns_number_total             10269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902439x_si_005.cif
_cod_data_source_block           xmh208
_cod_database_code               4315177