Ammine Magnesium Borohydride Complex as a New Material for Hydrogen Storage: Structure and Properties of Mg(BH4)2.2NH3
Grigorii L. Soloveichik; Jae-Hyuk Her; Peter W. Stephens; Yan Gao; Job Rijssenbeek; Matthew Andrus; Ji-Cheng Zhao; Inorganic Chemistry 47 (2008) 4290–4298; doi:10.1021/ic7023633

data_4304781
_publ_contact_author_address
; 
GE Global Research
One Research Circle
Niskayuna
NY 12309
USA
;
_publ_contact_author_email       Soloveichik@crd.ge.com
_publ_contact_author_name        'Grigorii Soloveichik'
_publ_section_title
;
Ammine Magnesium Borohydride Complex as a New Material for Hydrogen
Storage: Structure and Properties of Mg(BH4)2.2NH3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4290
_journal_page_last               4298
_journal_paper_doi               10.1021/ic7023633
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'Mg B2 N2 H14'
_chemical_formula_structural     'Mg (B H4)2 (N H3)2'
_chemical_formula_sum            'B2 H14 Mg N2'
_chemical_formula_weight         88.05
_chemical_name_systematic
;
Magnesium borohydride ammonia
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P c a b'
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4872(4)
_cell_length_b                   9.4132(2)
_cell_length_c                   8.7304(2)
_cell_measurement_temperature    293
_cell_volume                     1437.12(6)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS-Academic
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    EXPO
_diffrn_ambient_temperature      293
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700319
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.0431
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       MgB2H8N2H6-profile
_pd_char_colour                  white
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        .005
_pd_meas_2theta_range_max        42.000
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        8001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        42.000
_pd_proc_2theta_range_min        2.0
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
Chebyshev polynomial with 34 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
Simple_Axial_model function with Rp=9999,Rs=330 in TOPAS-Academic
;
_pd_proc_ls_prof_R_factor        0.039
_pd_proc_ls_prof_wR_expected     0.039
_pd_proc_ls_prof_wR_factor       0.049
_pd_proc_wavelength              0.700319
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     80
_refine_ls_R_I_factor            0.019
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic7023633-file003.cif
_cod_data_source_block           MgB2H8N2H6
_cod_original_cell_volume        1437.1(1)
_cod_database_code               4304781