Nitrogen-Based Ligands Accelerate Ammonia Borane Dehydrogenation with the Shvo Catalyst
Zhang, Xingyue; Lu, Zhiyao; Foellmer, Lena K.; Williams, Travis J.; Organometallics 34 (2015) 3732–; doi:10.1021/acs.organomet.5b00409

data_4086133
_publ_section_title
;
 Nitrogen-Based Ligands Accelerate Ammonia Borane Dehydrogenation with the
 Shvo Catalyst
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3732
_journal_paper_doi               10.1021/acs.organomet.5b00409
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C36 H25 N O3 Ru, C4 H8 O'
_chemical_formula_sum            'C40 H33 N O4 Ru'
_chemical_formula_weight         692.74
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 112.0060(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.751(3)
_cell_length_b                   10.6602(7)
_cell_length_c                   17.1777(12)
_cell_measurement_reflns_used    198
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      29.2453
_cell_measurement_theta_min      2.5968
_cell_volume                     6409.2(8)
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_refinement  'SHELXTL XLMP 2014/1 (Bruker AXS)'
_computing_structure_solution    'SHELXTL XT 2014/1 (Bruker AXS)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            77236
_diffrn_reflns_theta_full        30.61
_diffrn_reflns_theta_max         30.61
_diffrn_reflns_theta_min         1.16
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2012/1'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.218
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.709
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         9784
_refine_ls_number_restraints     70
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0347P)^2^+10.3475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0663
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                8858
_reflns_number_total             9784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5b00409_si_003.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4086132--4086133.cif.'
_cod_database_code               4086133