Ferrocene-o-Benzosemiquinonato Tin(IV) Electron-Transfer Complexes
Ekaterina V. Ilyakina; Andrey I. Poddel'sky; Georgy K. Fukin; Artem S. Bogomyakov; Vladimir K. Cherkasov; Gleb A. Abakumov; Inorganic Chemistry 52 (2013) 5284–5289; doi:10.1021/ic400713p

data_4334798
_publ_section_title
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 Ferrocene-o-Benzosemiquinonato Tin(IV) Electron-Transfer Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5284
_journal_page_last               5289
_journal_paper_doi               10.1021/ic400713p
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C28 H38 Br3 Fe O3 Sn'
_chemical_formula_weight         836.85
_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                 108.0410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2228(11)
_cell_length_b                   11.4010(10)
_cell_length_c                   20.7224(18)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     2970.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0661
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25045
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    5.392
_exptl_absorpt_correction_T_max  0.9480
_exptl_absorpt_correction_T_min  0.1403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008a)'
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    1.871
_exptl_crystal_description       stick
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.354
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5838
_refine_ls_number_restraints     165
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0383P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0723
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                4265
_reflns_number_total             5838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400713p_si_004.cif
_cod_data_source_block           snfeqbrm
_cod_database_code               4334798