Reduction of Carbon Dioxide Promoted by a Dinuclear Tantalum Tetrahydride Complex
Joachim Ballmann; Fraser Pick; Ludovic Castro; Michael D. Fryzuk; Laurent Maron; Inorganic Chemistry 52 (2013) 1685–1687; doi:10.1021/ic302438f

data_4333880
_publ_contact_author_address
; Department of Chemistry
  The University of British Columbia
  2036 Main Mall, Vancouver, BC 
  V6T 1Z1 Canada

  Universit\'e de Toulouse, INSA, UPS, LPCNO, 
  135 avenue de Rangueil, 
  F-31077 Toulouse, France and CNRS, 
  LPCNO UMR 5215, F-31077 Toulouse, France

;
_publ_contact_author_email
'fryzuk@chem.ubc.ca, laurent.maron@irsamc.ups-tlse.fr'
_publ_contact_author_fax         '(+1)604-822-2847, (+)0561-5596-64'
_publ_contact_author_name
'Prof. Michael D. Fryzuk, Prof. Laurent Maron'
_publ_section_title
;
 Reduction of Carbon Dioxide Promoted by a Dinuclear Tantalum Tetrahydride
 Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1685
_journal_page_last               1687
_journal_paper_doi               10.1021/ic302438f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C49 H64 N4 O2 P2 Si4 Ta2'
_chemical_formula_sum            'C49 H64 N4 O2 P2 Si4 Ta2'
_chemical_formula_weight         1277.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 97.377(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.1884(16)
_cell_length_b                   11.7359(9)
_cell_length_c                   25.096(2)
_cell_measurement_reflns_used    3858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.277
_cell_measurement_theta_min      2.176
_cell_volume                     6480.9(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21114
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    3.531
_exptl_absorpt_correction_T_max  0.7025
_exptl_absorpt_correction_T_min  0.4308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS. Bruker Nonius area detector scaling and absorption correction - V2.10,
Bruker AXS Inc., Madison, Wisconsin, USA (2003).
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       prism
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;

;
_refine_diff_density_max         4.172
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         5695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0519
_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^)+(0.0819P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                4032
_reflns_number_total             5695
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic302438f_si_002.cif
_cod_data_source_block           'data_compnd_7_CO2'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4333880