A Robust, Air-Stable, Reusable Ruthenium Catalyst for Dehydrogenation of Ammonia Borane
Brian L. Conley; Denver Guess; Travis J. Williams; Journal of the American Chemical Society 133 (2011) 14212–14215; doi:10.1021/ja2058154

data_4106755
_publ_contact_author_address
;
    Loker Hydrocarbon Research Institute and Department of Chemistry
    University of Southern California, Los Angeles, CA 90089-1661
;
_publ_contact_author_email       travisw@usc.edu
_publ_contact_author_name        'Travis J. Williams'
_publ_section_title
;
 A Robust, Air-Stable, Reusable Ruthenium Catalyst for Dehydrogenation of
 Ammonia Borane
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14212
_journal_page_last               14215
_journal_paper_doi               10.1021/ja2058154
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C19 H20 B F3 N5 O2 Ru, C F3 O3 S'
_chemical_formula_sum            'C20 H20 B F6 N5 O5 Ru S'
_chemical_formula_weight         668.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.8380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.79430(10)
_cell_length_b                   12.07670(10)
_cell_length_c                   22.5791(3)
_cell_measurement_reflns_used    121
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.2902
_cell_measurement_theta_min      1.7162
_cell_volume                     2985.29(6)
_computing_cell_refinement       'APEX2 v2010.11-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2011.4.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            58581
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.69
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2008/1'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.620
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         8736
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                7277
_reflns_number_total             8736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2058154_si_001.cif
_cod_data_source_block           I
_cod_original_cell_volume        2985.29(5)
_cod_database_code               4106755