Hydrogenation Reaction Pathway in Li2Mg(NH)2
Weidner, Eveline; Dolci, Francesco; Hu, Jianjiang; Lohstroh, Wiebke; Hansen, Thomas; Bull, Daniel J.; Fichtner, Maximilian; The Journal of Physical Chemistry C 113 (2009) 15772–; doi:10.1021/jp9034997

data_1516424
_publ_section_title
;
 Hydrogenation Reaction Pathway in Li2Mg(NH)2
;
_journal_issue                   35
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              15772
_journal_paper_doi               10.1021/jp9034997
_journal_volume                  113
_journal_year                    2009
_chemical_formula_sum            'H4 Li2.79 Mg2.66 N4'
_chemical_formula_weight         144.04
_chemical_name_systematic        ' ?'
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_audit_creation_date             2009-01-26T14:57
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2009-01-26T14:57  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   5.12981(22)
_cell_length_b                   5.12981
_cell_length_c                   9.6191(7)
_cell_volume                     253.13(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_exptl_absorpt_correction_T_max  0.61193
_exptl_absorpt_correction_T_min  0.59617
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 Debye-Scherrer absorption correction
Term (= MU.r/wave) =     0.20000    
Correction is not refined.
;
_pd_block_id
2009-01-26T14:57|LI2MG2N3H3_XRAY_TETR|Li2Mg2N3H3|Bruker_D8
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.05
_pd_meas_2theta_range_max        89.85
_pd_meas_2theta_range_min        10.05
_pd_meas_number_of_points        1597
_pd_phase_name                   Li2Mg2N3H3
_pd_proc_2theta_range_inc        0.05
_pd_proc_2theta_range_max        89.9054
_pd_proc_2theta_range_min        10.1054
_pd_proc_info_datetime           2009-01-26T14:57:15
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with  6 terms.
 Shifted Chebyshev function of 1st kind
      1:    48.9703     2:    1.06925     3:   -13.8808     4:    6.67673    
      5:   0.678183     6:   -4.33426    
;
_pd_proc_ls_peak_cutoff          0.00050
_pd_proc_ls_profile_function
;
 CW Profile function number 5 with  15 terms
 Profile function not installed.
 This is an error & should not happen!
 Peak tails are ignored  where the intensity is below 0.0005 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.1210
_pd_proc_ls_prof_wR_expected     0.0968
_pd_proc_ls_prof_wR_factor       0.1609
_pd_proc_number_of_points        1597
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.67
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    2
_refine_ls_number_parameters     16
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.17219
_refine_ls_shift/su_max          0.07
_refine_ls_shift/su_mean         0.02
_refine_ls_weighting_scheme      sigma
_reflns_d_resolution_high        1.116
_reflns_d_resolution_low         4.810
_reflns_limit_h_max              5
_reflns_limit_h_min              0
_reflns_limit_k_max              3
_reflns_limit_k_min              0
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_total             88
_cod_data_source_file            jp9034997_si_001.cif
_cod_data_source_block           LI2MG2N3H3_XRAY_TETR_publ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (137
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26 (592
times).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        253.125(29)
_cod_original_formula_sum        'H4.00 Li2.79 Mg2.66 N4'
_cod_database_code               1516424
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000