New chemical hydrogen storage materials exploiting the self-sustaining thermal decomposition of guanidinium borohydride.
Groshens, Thomas J; Hollins, Richard A; Chemical communications (Cambridge, England) 34 (2009) 3089–3091; doi:10.1039/b900376b

data_7104455
_publ_section_title
;
 New chemical hydrogen storage materials exploiting the self-sustaining
 thermal decomposition of guanidinium borohydride.
;
_journal_issue                   21
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3089
_journal_page_last               3091
_journal_paper_doi               10.1039/b900376b
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C H6 N3, B H4'
_chemical_formula_sum            'C H10 B N3'
_chemical_formula_weight         74.93
_chemical_name_common            'Guanidinium Tetrahydroborate'
_chemical_name_systematic        'Guanidinium Tetrahydroborate'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_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            8
_cell_length_a                   6.7433(8)
_cell_length_b                   6.7433(8)
_cell_length_c                   24.195(3)
_cell_measurement_reflns_used    4900
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.435
_cell_measurement_theta_min      3.136
_cell_volume                     1100.2(2)
_computing_cell_refinement       'Bruker SHELXTL Software Package'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0078
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            4900
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.14
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.060
_exptl_absorpt_correction_T_max  0.9890
_exptl_absorpt_correction_T_min  0.9816
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   multiscan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    0.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Tetragonal Bipyrimide'
_exptl_crystal_F_000             336
_exptl_crystal_recrystallization_method 'From Isopropanol'
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0180(70)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     28
_refine_ls_number_reflns         287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0906P)^2^+0.1181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                235
_reflns_number_total             287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900376b.txt
_cod_data_source_block           tg_gbh2_0m
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               7104455