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#$Date: 2024-05-06 10:39:41 +0300 (Mon, 06 May 2024) $
#$Revision: 291735 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/83/9008310.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# 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_9008310
loop_
_publ_author_name
'Effenberger, H.'
_publ_section_title
;
 Verfeinerung der kristallstruktur des monoklinen
 dikupfer(II)-trihydroxi-nitrates Cu2(NO3)(OH)3
;
_journal_name_full               'Zeitschrift fur Kristallographie'
_journal_page_first              127
_journal_page_last               135
_journal_volume                  165
_journal_year                    1983
_chemical_compound_source        Synthetic
_chemical_formula_sum            'Cu2 H3 N O6'
_chemical_name_mineral           Rouaite
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.48
_cell_angle_gamma                90
_cell_length_a                   5.605
_cell_length_b                   6.087
_cell_length_c                   6.929
_cell_formula_units_Z            2
_cell_volume                     235.679
_database_code_amcsd             0010858
_exptl_crystal_density_diffrn    3.384
_cod_original_formula_sum        'Cu2 N O6 H3'
_cod_database_code               9008310
loop_
_space_group_symop_operation_xyz
x,y,z
-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu2+1 -0.00150 0.00000 0.99450 0.01102
Cu2+2 0.50910 0.24830 -0.00240 0.01051
N 0.23100 0.25900 0.40800 0.02533
O4 0.20700 0.25100 0.22300 0.01773
O5 0.38700 0.15700 0.49600 0.05079
O6 -0.09700 -0.11200 -0.49200 0.04787
O1 0.86900 0.25200 0.85700 0.01343
O2 0.31300 0.01300 0.87900 0.01051
O3 -0.31300 0.00200 -0.88100 0.01127
H1 0.89000 0.29000 0.76000 0.01267
H2 0.31000 0.03000 0.78000 0.01267
H3 -0.28000 0.01000 -0.77000 0.01267
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0010858
