Hydrogen Storage by Boron-Nitrogen Heterocycles: A Simple Route for Spent Fuel Regeneration
Patrick G. Campbell; Lev N. Zakharov; Daniel J. Grant; David A. Dixon; Shih-Yuan Liu; Journal of the American Chemical Society 132 (2010) 3289–3291; doi:10.1021/ja9106622

data_4102087
_publ_section_title
;
 Hydrogen Storage by Boron-Nitrogen Heterocycles: A Simple Route for Spent
 Fuel Regeneration
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3289
_journal_page_last               3291
_journal_paper_doi               10.1021/ja9106622
_journal_volume                  132
_journal_year                    2010
_chemical_formula_sum            'C8 H20 B N'
_chemical_formula_weight         141.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXLTL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.660(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.265(2)
_cell_length_b                   9.606(3)
_cell_length_c                   15.868(5)
_cell_measurement_reflns_used    1625
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.81
_cell_measurement_theta_min      2.57
_cell_volume                     953.0(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5830
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.055
_exptl_absorpt_correction_T_max  0.9978
_exptl_absorpt_correction_T_min  0.9784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.983
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.163
_refine_diff_density_min         -0.112
_refine_diff_density_rms         0.028
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         1684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0557P)^2^+0.2041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                1373
_reflns_number_total             1684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9106622_si_002.cif
_cod_data_source_block           liu62
_cod_database_code               4102087