[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_4330751
_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         'C8 H12 Cl2 Ga N Si'
_chemical_formula_sum            'C8 H12 Cl2 Ga N Si'
_chemical_formula_weight         290.90
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 104.633(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.8987(15)
_cell_length_b                   8.4418(3)
_cell_length_c                   11.9599(7)
_cell_measurement_reflns_used    11953
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      1.69
_cell_volume                     2432.3(2)
_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    'SIR2008 (Burla et al., 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0526
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15220
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.69
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    2.758
_exptl_absorpt_correction_T_max  0.8316
_exptl_absorpt_correction_T_min  0.4669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

Platon (Spek, 2009; Blessing, 1995)

;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_description       plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.917
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         2577
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0483
_refine_ls_wR_factor_ref         0.0501
_reflns_number_gt                2110
_reflns_number_total             2577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301777y_si_001_2.cif
_cod_data_source_block           3b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4330751