From Exothermic to Endothermic Dehydrogenation ‒ Interaction of Monoammoniate of Magnesium Amidoborane and Metal Hydrides
Chua, Yong Shen; Li, Wen; Wu, Guotao; Xiong, Zhitao; Chen, Ping; Chemistry of Materials 24 (2012) 3574–; doi:10.1021/cm301662q

data_4001685
_publ_section_title
;
 From Exothermic to Endothermic Dehydrogenation -- Interaction of
 Monoammoniate of Magnesium Amidoborane and Metal Hydrides
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3574
_journal_paper_doi               10.1021/cm301662q
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'B4 H20 Mg N4 Na2'
_chemical_formula_weight         189.71
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_audit_creation_date             2012-05-20T16:02
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.4134(17)
_cell_length_b                   9.4134
_cell_length_c                   12.7221(23)
_cell_volume                     1127.3(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'PANalytical X'pert'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_wavelength_wt  1.00
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_pd_calc_method                  'Rietveld Refinement'
_pd_meas_2theta_range_inc        0.026
_pd_meas_2theta_range_max        79.958
_pd_meas_2theta_range_min        10.018
_pd_meas_number_of_points        2691
_pd_phase_name                   Na2MgAB
_pd_proc_2theta_range_inc        0.026
_pd_proc_2theta_range_max        80.01584
_pd_proc_2theta_range_min        10.07584
_pd_proc_info_datetime           2012-05-20T16:02:25
_pd_proc_ls_peak_cutoff          0.01000
_pd_proc_ls_prof_R_factor        0.0177
_pd_proc_ls_prof_wR_expected     0.0233
_pd_proc_ls_prof_wR_factor       0.0226
_pd_proc_number_of_points        2691
_refine_ls_goodness_of_fit_all   0.97
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.13414
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.01
_reflns_d_resolution_high        1.200
_reflns_d_resolution_low         7.567
_reflns_limit_h_max              7
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_total             348
_cod_data_source_file            cm301662q_si_003.cif
_cod_data_source_block           NA2MGAB_BM3_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (56
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (37 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1127.3(5)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4001685
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000