Cleavage of Carbon Monoxide Promoted by a Dinuclear Tantalum Tetrahydride Complex
Ballmann, Joachim; Pick, Fraser; Castro, Ludovic; Fryzuk, Michael D.; Maron, Laurent; Organometallics 31 (2012) 8516–; doi:10.1021/om300759p

data_4079477
_publ_section_title
;
 Cleavage of Carbon Monoxide Promoted by a Dinuclear Tantalum Tetrahydride
 Complex
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              8516
_journal_paper_doi               10.1021/om300759p
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C48 H66 N4 P2 Si4 Ta2'
_chemical_formula_weight         1235.25
_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                86.1540(10)
_cell_angle_beta                 87.253(2)
_cell_angle_gamma                66.044(2)
_cell_formula_units_Z            2
_cell_length_a                   11.1762(10)
_cell_length_b                   13.7750(7)
_cell_length_c                   18.7857(10)
_cell_measurement_reflns_used    14988
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      3.25
_cell_volume                     2636.3(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full 0.858
_diffrn_measured_fraction_theta_max 0.858
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10064
_diffrn_reflns_theta_full        27.16
_diffrn_reflns_theta_max         27.16
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    4.334
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.326
_refine_diff_density_min         -1.734
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         10064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0262
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.1871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                9024
_reflns_number_total             10064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300759p_si_003.cif
_cod_data_source_block           mf467
_cod_database_code               4079477