Efficient Catalysis of Ammonia Borane Dehydrogenation
Melanie C. Denney; Vincent Pons; Travis J. Hebden; D. Michael Heinekey; Karen I. Goldberg; Journal of the American Chemical Society 128 (2006) 12048–12049; doi:10.1021/ja062419g

data_4110865
_publ_contact_author_address
;
Department of Chemistry, BOX 351700
University of Washington
Seattle, WA 98195
USA
;
_publ_contact_author_email       adipasqu@u.washington.edu
_publ_contact_author_name        'Antonio G. DiPasquale'
_publ_section_title
;
 Efficient Catalysis of Ammonia Borane Dehydrogenation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12048
_journal_page_last               12049
_journal_paper_doi               10.1021/ja062419g
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C22 H42 B Ir O2 P2'
_chemical_formula_sum            'C22 H42 B Ir O2 P2'
_chemical_formula_weight         603.51
_chemical_name_common            POCOPIrHBH2
_chemical_name_systematic
;
 POCOPIrHBH2
;
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.2150(10)
_cell_angle_beta                 95.2260(10)
_cell_angle_gamma                104.5240(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2616(2)
_cell_length_b                   12.2638(4)
_cell_length_c                   13.3939(4)
_cell_measurement_reflns_used    594
_cell_measurement_temperature    130(2)
_cell_volume                     1279.71(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-2004
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9691
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    5.356
_exptl_absorpt_correction_T_max  0.078
_exptl_absorpt_correction_T_min  0.077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL-2000
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.48
_refine_diff_density_max         3.491
_refine_diff_density_min         -4.095
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0000P)^2^+10.9674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                5069
_reflns_number_total             5962
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja062419gsi20060707_022338.cif
_cod_data_source_block           import
_cod_database_code               4110865