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#$Date: 2014-01-06 00:11:46 +0200 (Mon, 06 Jan 2014) $
#$Revision: 91966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/32/1513213.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1513213
loop_
_publ_author_name
'Napolitano, Emilio'
'Dolci, Francesco'
'Campesi, Renato'
'Pistidda, Claudio'
'Hoelzel,  Markus'
'Moretto, Pietro'
'Enzo, Stefano'
_publ_contact_author_address
;European Commission
DG-Joint Research Centre- JRC
Institute for Energy and Transport- IET
Westerduinweg 3, NL-1755 Petten
The Netherlands
;
_publ_contact_author_email       emilio.NAPOLITANO@ec.europa.eu
_publ_contact_author_name        'Emilio Napolitano'
_publ_contact_author_phone       '+31 224 56 5299'
_publ_section_title
;
 Crystal structure solution of KMg(ND)(ND2): An ordered mixed amide/imide
 compound.
;
_journal_coden_Cambridge         1509
_journal_name_full               Int.J.Hydro.Eneg
_journal_page_first              868
_journal_page_last               876
_journal_paper_doi
http://dx.doi.org/10.1016/j.ijhydene.2013.10.131
_journal_volume                  39
_journal_year                    2014
_chemical_formula_moiety         'K1 Mg1 N2 D3'
_chemical_formula_structural     KMg(ND)(ND2)
_chemical_formula_sum            'D3 K Mg N2'
_chemical_formula_weight         97.459
_chemical_name_common            'Potassium Magnesium imide-amide'
_chemical_name_systematic        'Potassium Magnesium imide-amide'
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8896(3)
_cell_length_b                   9.3496(3)
_cell_length_c                   3.663(1)
_cell_volume                     338.69(9)
_computing_structure_refinement  'Maud, version 2.33'
_diffrn_ambient_pressure         101.325
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          neutron
_diffrn_radiation_wavelength     '1.5482 '
_diffrn_source                   'nuclear reactor'
_diffrn_source_type              'FRM-II  beamline SPODI'
_exptl_crystal_density_diffrn    1.91
_pd_meas_2theta_range_max        140
_pd_meas_2theta_range_min        5
_refine_ls_goodness_of_fit_all   0.011139839
_refine_ls_R_factor_all          0.027144868
_refine_ls_wR_factor_all         0.035510313
_[local]_cod_data_source_file    KMgN2D3.cif
_[local]_cod_data_source_block   KMgN2D3
_[local]_cod_cif_authors_sg_Hall P_2ac_2ab
_[local]_cod_chemical_formula_sum_orig 'K1 Mg1 N2 D3'
_cod_database_code               1513213
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Mg Mg 1.0 0.14551376 0.4669813 0.24869332 0.38(7)
D1 D 1 0.69455326 0.22892006 0.2287112 2.8(1)
N1 N 1.0 0.7044558 0.12414512 0.25059822 0.7(5)
D2 D 1 0.10071682 0.081199795 0.43071917 4.3(3)
N2 N 1.0 0.056006663 0.022297392 0.25294584 1.33(6)
D3 D 1.0 0.11085655 0.04910914 0.019735824 2.5(2)
K K 1.0 0.40773836 0.21667522 0.24326882 2.5(2)