Ammonium Octahydrotriborate (NH4B3H8): New Synthesis, Structure, and Hydrolytic Hydrogen Release
Zhenguo Huang; Xuenian Chen; Teshome Yisgedu; Edward A. Meyers; Sheldon G. Shore; Ji-Cheng Zhao; Inorganic Chemistry 50 (2011) 3738–3742; doi:10.1021/ic2000987

data_4324907
_publ_section_title
;
 Ammonium Octahydrotriborate (NH4B3H8): New Synthesis, Structure, and
 Hydrolytic Hydrogen Release
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3738
_journal_page_last               3742
_journal_paper_doi               10.1021/ic2000987
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'B3 H8, H4 N'
_chemical_formula_sum            'B3 H12 N'
_chemical_formula_weight         58.54
_chemical_name_common            ZHAO1800
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1530(14)
_cell_length_b                   8.2648(17)
_cell_length_c                   8.3895(17)
_cell_measurement_reflns_used    861
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.72
_cell_measurement_theta_min      3.77
_cell_volume                     495.97(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'PHI SCANS & 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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1617
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    0.038
_exptl_absorpt_correction_T_max  0.9985
_exptl_absorpt_correction_T_min  0.9913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL SCALEPACK (OTWINOWSKI & MINOR, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.784
_exptl_crystal_description       needle
_exptl_crystal_F_000             136
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.147
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       0.019(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0764P)^2^+0.0771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                220
_reflns_number_total             251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2000987_si_002.cif
_cod_data_source_block           c
_cod_database_code               4324907