Complete Series of Alkali-Metal M(BH3NH2BH2NH2BH3) Hydrogen-Storage Salts Accessed via Metathesis in Organic Solvents.
Owarzany, Rafał; Fijalkowski, Karol J.; Jaroń, Tomasz; Leszczyński, Piotr J; Dobrzycki, Łukasz; Cyrański, Michał K; Grochala, Wojciech; Inorganic chemistry 55 (2015) 37–; doi:10.1021/acs.inorgchem.5b01688

data_4344833
_publ_section_title
;
 Complete Series of Alkali-Metal M(BH3NH2BH2NH2BH3) Hydrogen-Storage Salts
 Accessed via Metathesis in Organic Solvents.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              37
_journal_paper_doi               10.1021/acs.inorgchem.5b01688
_journal_volume                  55
_journal_year                    2015
_chemical_formula_moiety         'B3 H12 N2, K'
_chemical_formula_sum            'B3 H12 K N2'
_chemical_formula_weight         111.65
_chemical_name_systematic        ' ?'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.7091(19)
_cell_length_b                   7.599(2)
_cell_length_c                   18.744(6)
_cell_measurement_temperature    298
_cell_volume                     670.7(4)
_diffrn_ambient_temperature      298
_diffrn_detector                 one-dimensional
_diffrn_detector_type            LYNXEYE
_diffrn_measurement_device_type  'Bruker D8 Discover'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    5.891
_exptl_crystal_density_diffrn    1.1055
_exptl_crystal_F_000             240
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        119.995
_pd_meas_2theta_range_min        8.003
_pd_meas_number_of_points        8422
_pd_meas_scan_method             cont
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        119.995
_pd_proc_2theta_range_min        8.003
_pd_proc_ls_background_function  '36 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0122
_pd_proc_ls_prof_wR_expected     0.0079
_pd_proc_ls_prof_wR_factor       0.0183
_pd_spec_mounting                'quartz capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              18
_pd_spec_size_equat              0.5
_refine_ls_goodness_of_fit_all   2.32
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    1
_refine_ls_number_parameters     79
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.0107
_refine_ls_shift/su_mean         0.0022
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0463
_refine_ls_wR_factor_gt          0.0462
_cod_data_source_file            ic5b01688_si_002.cif
_cod_data_source_block           I
_cod_original_formula_sum        'B3 H12 K1 N2'
_cod_database_code               4344833