Ferracarborane Benzene Complexes [(η-9-L-7,8-C2B9H10)Fe(η-C6H6)]+(L = SMe2, NMe3): Synthesis, Reactivity, Electrochemistry, Mössbauer Effect Studies, and Bonding
Kudinov, Alexander R.; Zanello, Piero; Herber, Rolfe H.; Loginov, Dmitry A.; Vinogradov, Mikhail M.; Vologzhanina, Anna V.; Starikova, Zoya A.; Corsini, Maddalena; Giorgi, Gianluca; Nowik, Israel; Organometallics 29 (2010) 2260–; doi:10.1021/om901085y

data_4067705
_publ_section_title
;
 Ferracarborane Benzene Complexes [(\h-9-L-7,8-C2B9H10)Fe(\h-C6H6)]+(L =
 SMe2, NMe3): Synthesis, Reactivity, Electrochemistry, M\"ossbauer Effect
 Studies, and Bonding
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2260
_journal_paper_doi               10.1021/om901085y
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C24 H20 B, C10 H22 B9 Fe S'
_chemical_formula_sum            'C34 H42 B10 Fe S'
_chemical_formula_weight         646.69
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.018(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.903(4)
_cell_length_b                   15.953(5)
_cell_length_c                   17.252(4)
_cell_measurement_reflns_used    407
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.30
_cell_measurement_theta_min      2.55
_cell_volume                     3314.9(17)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex 1000 CCD area detector'
_diffrn_measurement_method       '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  0.0709
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20833
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+2.1000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                4963
_reflns_number_total             7978
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om901085y_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3314.8(17)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4067705