Half-pseudoferrocene cations from nucleophilic addition of o-carboranyl anions to the [(η(6)-mesitylene)(2)Fe](2+) dication.
Bakardjiev, Mario; Stíbr, Bohumil; Holub, Josef; Růžička, Aleš; Padělková, Zdeňka; Dalton transactions (Cambridge, England : 2003) 41 (2012) 7151–7155; doi:10.1039/c2dt30181d

data_7019321
_publ_section_title
;
 Half-pseudoferrocene cations from nucleophilic addition of o-carboranyl
 anions to the [(\h(6)-mesitylene)(2)Fe](2+) dication.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7151
_journal_page_last               7155
_journal_paper_doi               10.1039/c2dt30181d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C21 H37 B10 Cl2 F6 Fe P'
_chemical_formula_weight         669.33
_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(12)
_cell_angle_beta                 127.268(7)
_cell_angle_gamma                90.000(9)
_cell_formula_units_Z            4
_cell_length_a                   9.2701(6)
_cell_length_b                   27.893(3)
_cell_length_c                   14.7150(12)
_cell_measurement_reflns_used    20556
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      1
_cell_volume                     3028.0(5)
_computing_cell_refinement       'COLLECT and DENZO'
_computing_data_collection
'COLLECT (Hooft, 1998) and DENZO (Otwinowski & Minor, 1997)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area detector'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_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  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0412
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20331
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6527
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0914
_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^)+(0.0442P)^2^+17.4209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                5690
_reflns_number_total             6527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30181d.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        3027.9(5)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7019321