[1.1]Ferrocenophanes and Bis(ferrocenyl) Species with Aluminum and Gallium as Bridging Elements: Synthesis, Characterization, and Electrochemical Studies
Bidraha Bagh; Nora C. Breit; Klaus Harms; Gabriele Schatte; Ian J. Burgess; Holger Braunschweig; Jens Müller; Inorganic Chemistry 51 (2012) 11155–11167; doi:10.1021/ic301777y

data_4330753
_publ_contact_author_address
; Department of Chemistry
  University of Saskatchewan
  Saskatoon, Saskatchewan S7N 5C9
  Canada
;
_publ_contact_author_email       jens.mueller@usask.ca
_publ_contact_author_fax         '001 306 966 4730'
_publ_contact_author_name        'Dr Jens M\"uller'
_publ_contact_author_phone       '001 306 966 2466'
_publ_section_title
;
 [1.1]Ferrocenophanes and Bis(ferrocenyl) Species with Aluminum and
 Gallium as Bridging Elements: Synthesis, Characterization, and
 Electrochemical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11155
_journal_page_last               11167
_journal_paper_doi               10.1021/ic301777y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C22 H24 Fe2 Si'
_chemical_formula_sum            'C22 H24 Fe2 Si'
_chemical_formula_weight         428.20
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.662(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0197(3)
_cell_length_b                   22.8843(6)
_cell_length_c                   10.1397(4)
_cell_measurement_reflns_used    18495
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.29
_cell_measurement_theta_min      1.78
_cell_volume                     1860.77(11)
_computing_cell_refinement       'STOE X-AREA (STOE & Cie, 2006)'
_computing_data_collection       'STOE X-AREA (STOE & Cie, 2006)'
_computing_data_reduction        'STOE X-AREA (STOE & Cie, 2006)'
_computing_molecular_graphics    'DIAMOND 3.2 (Brandenburg, 2007)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17039
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_T_max  0.8164
_exptl_absorpt_correction_T_min  0.6945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

Platon (Spek, 2009; Blessing, 1995)

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       prism
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         3277
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0248
_refine_ls_R_factor_gt           0.0202
_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^)+(0.0285P)^2^+0.2511P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0495
_reflns_number_gt                2902
_reflns_number_total             3277
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301777y_si_001_4.cif
_cod_data_source_block           7Me
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4330753