Ammonia Triborane: A New Synthesis, Structural Determinations, and Hydrolytic Hydrogen-Release Properties
Chang Won Yoon; Patrick J. Carroll; Larry G. Sneddon; Journal of the American Chemical Society 131 (2009) 855–864; doi:10.1021/ja808045p

data_4103784
_publ_section_title
;
 Ammonia Triborane: A New Synthesis, Structural Determinations, and
 Hydrolytic Hydrogen-Release Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              855
_journal_page_last               864
_journal_paper_doi               10.1021/ja808045p
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'B3 H10 N'
_chemical_formula_weight         56.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.141(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.358(3)
_cell_length_b                   4.8041(12)
_cell_length_c                   9.967(3)
_cell_measurement_temperature    143(1)
_cell_volume                     449.0(2)
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      143(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'CCD Area Detector'
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       'phi and omega rotations'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3496
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.041
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             128
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.030
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0513P)^2^+0.1018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1098
_reflns_number_gt                722
_reflns_number_total             791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808045p_si_002_2.cif
_cod_data_source_block           Penn3323
_cod_original_cell_volume        448.9(2)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'H10 B3 N'
_cod_database_code               4103784