Syntheses and Structural Characterizations of Inorganic ansa-Metallocene Analogues: ansa-Ferratricarbadecaboranes
Brendan Gleeson; Patrick J. Carroll; Larry G. Sneddon; Journal of the American Chemical Society 135 (2013) 12407–12413; doi:10.1021/ja405977q

data_4120334
_publ_section_title
;
 Syntheses and Structural Characterizations of Inorganic ansa-Metallocene
 Analogues: ansa-Ferratricarbadecaboranes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12407
_journal_page_last               12413
_journal_paper_doi               10.1021/ja405977q
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'C10 H17 B7 Fe'
_chemical_formula_weight         268.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.519(2)
_cell_angle_beta                 84.233(2)
_cell_angle_gamma                77.446(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5321(3)
_cell_length_b                   8.0627(3)
_cell_length_c                   12.6859(5)
_cell_measurement_temperature    143(1)
_cell_volume                     624.81(5)
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0084
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20766
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_F_000             276
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.289
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.231
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.225
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0476P)^2^+0.2043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                2768
_reflns_number_total             2852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja405977q_si_001_1.cif
_cod_data_source_block           UP3410(CMPD3)
_cod_original_cell_volume        624.81(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4120334