Condensed Tantalaborane Clusters: Synthesis and Structures of [(Cp*Ta)2B5H7{Fe(CO)3}2] and [(Cp*Ta)2B5H9{Fe(CO)3}4]
Shubhankar Kumar Bose; K. Geetharani; Babu Varghese; Sundargopal Ghosh; Inorganic Chemistry 50 (2011) 2445–2449; doi:10.1021/ic102235p

data_4324651
_publ_section_title
;
 Condensed Tantalaborane Clusters: Synthesis and Structures of
 [(Cp*Ta)2B5H7{Fe(CO)3}2] and [(Cp*Ta)2B5H9{Fe(CO)3}4]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2445
_journal_page_last               2449
_journal_paper_doi               10.1021/ic102235p
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C35 H53 B5 Fe4 O12 Ta2'
_chemical_formula_weight         1305.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.651(10)
_cell_angle_beta                 81.032(10)
_cell_angle_gamma                89.855(10)
_cell_formula_units_Z            4
_cell_length_a                   15.375(2)
_cell_length_b                   16.931(3)
_cell_length_c                   18.227(3)
_cell_measurement_reflns_used    8163
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.1
_cell_measurement_theta_min      2.4
_cell_volume                     4666.0(13)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            88914
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.14
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.934
_exptl_absorpt_correction_T_max  0.49
_exptl_absorpt_correction_T_min  0.42
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_description       block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       0.00073(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         16425
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0458P)^2^+7.3538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                14184
_reflns_number_total             16425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102235p_si_001_2.cif
_cod_data_source_block           shelxl
_cod_database_code               4324651