#------------------------------------------------------------------------------
#$Date: 2025-08-19 11:35:14 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301801 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/01/2020144.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2020144
loop_
_publ_author_name
'Hermansson, K.'
'Thomas, J.O.'
_publ_section_title
;
 The structure and electron deformation density of Li N O2 (H2 O) at 295K
;
_journal_name_full               'Acta Crystallographica C (39,1983-)'
_journal_page_first              930
_journal_page_last               936
_journal_volume                  39
_journal_year                    1983
_chemical_formula_sum            'H2 Li N O3'
_chemical_name_systematic        'Li (N O2) (H2 O)'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.1
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.3387
_cell_length_b                   14.298
_cell_length_c                   6.3961
_cell_volume                     294.787
_citation_journal_id_ASTM        ACSCEE
_cod_data_source_file            Hermansson_ACSCEE_1983_246.cif
_cod_data_source_block           H2Li1N1O3
_cod_original_cell_volume        294.7867
_cod_original_formula_sum        'H2 Li1 N1 O3'
_cod_database_code               2020144
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z+1/2
-x,-y,-z
x,-y-1/2,z-1/2
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_U_iso_or_equiv
O2 O-2 0.79936 0.42241 0.15092 1 0.0
O3 O-2 0.08226 0.39106 0.74114 1 0.0
H2 H+1 0.0039 0.38476 0.6149 1 0.0
H1 H+1 0.0954 0.4474 0.7606 1 0.0
O1 O-2 0.64384 0.28304 0.19283 1 0.0
Li1 Li+1 0.36029 0.83273 0.62982 1 0.0
N1 N+3 0.76557 0.36019 0.28127 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 23717410
