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#$Date: 2015-01-13 17:25:32 +0200 (Tue, 13 Jan 2015) $
#$Revision: 129598 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/51/32/1513213.cif $
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#
# 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
;
 Corrigendum to 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              8181
_journal_page_last               8183
_journal_paper_doi
'http://dx.doi.org/10.1016/j.ijhydene.2014.03.073 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           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3497(3)
_cell_length_b                   3.6631(1)
_cell_length_c                   9.8901(3)
_cell_volume                     338.725(18)
_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_2n
_[local]_cod_chemical_formula_sum_orig 'K1 Mg1 N2 D3'
_cod_depositor_comments
;The authors want to remark that the crystal structure, KMg(ND)(ND2),
 originally described with an orthorhombic system with space group
 P212121 (n.19) in the article by Napolitano et al. [1], was recently
 reconsidered and the crystal model can be described in higher symmetry
 using the space group Pnma (n.62) [2].
 As a consequence of the new
 symmetry: cell parameters, space group, and atomic coordinates have
 been updated.
 
 [1]Int J Hydrogen Energy 2014;39:868e76.
 [2]Int J
 Hydrogen Energy 2014;39:8181e83.
;
_cod_original_cell_volume        338.725(2)
_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,1/2-z
4 -x,1/2+y,-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,1/2+z
8 x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
K K 0.2189(7) 0.7500 0.1540(6) 1.000 2.3(1) 4 c
Mg Mg 0.0321(3) 0.2500 0.3956(4) 1.000 0.52(6) 4 c
N1 N 0.1238(2) 0.7500 0.4540(3) 1.000 0.69(4) 4 c
N2 N 0.4772(1) 0.2500 0.3048(3) 1.000 1.48(5) 4 c
D1 D 0.2276(5) 0.7500 0.4440(4) 1.000 3.02(8) 4 c
D2 D 0.4351(4) 0.0430(8) 0.3570(3) 1.000 4.4(1) 8 d