Systematic Method for the Incorporation of the {(η6-Arene)Fe} Fragment into Carborane Cages via [(η6-Arene)Fe]2+ Dications. A Series of [3-(η6-Arene)-closo-3,1,2-FeC2B9H11] Complexes. Reliable Synthesis of Polymethylated [(η6-Arene)2Fe]2+ Cations
B. Štíbr; M. Bakardjiev; Josef Holub; Aleš Růžička; Magdalena Kvíčalová; Inorganic Chemistry 48 (2009) 10904–10906; doi:10.1021/ic901982q

data_4303793
_publ_section_title
;
Systematic Method for the Incorporation of the {(\h6-Arene)Fe} Fragment
into Carborane Cages via [(\h6-Arene)Fe]2+ Dications. A Series of
[3-(\h6-Arene)-closo-3,1,2-FeC2B9H11] Complexes. Reliable Synthesis of
Polymethylated [(\h6-Arene)2Fe]2+ Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10904
_journal_page_last               10906
_journal_paper_doi               10.1021/ic901982q
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C12 H25 B9 Fe'
_chemical_formula_weight         322.46
_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                90.000(5)
_cell_angle_beta                 99.340(5)
_cell_angle_gamma                90.000(3)
_cell_formula_units_Z            4
_cell_length_a                   9.9200(3)
_cell_length_b                   9.6900(4)
_cell_length_c                   17.3710(11)
_cell_measurement_temperature    293(2)
_cell_volume                     1647.65(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10160
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.899
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0393
_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^)+(0.0289P)^2^+2.2491P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                2850
_reflns_number_total             3609
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901982q_si_002_1.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        1647.65(13)
_cod_database_code               4303793