#------------------------------------------------------------------------------
#$Date: 2024-05-09 11:47:05 +0300 (Thu, 09 May 2024) $
#$Revision: 291792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/11/9011163.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_9011163
loop_
_publ_author_name
'Morosin, B.'
_publ_section_title
;
 The crystal structure of copper(II) tetraammine nitrate
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              1237
_journal_page_last               1240
_journal_paper_doi               10.1107/S0567740876005013
_journal_volume                  32
_journal_year                    1976
_chemical_formula_structural     Cu(NH3)4(NO3)2
_chemical_formula_sum            'Cu H12 N6 O6'
_space_group_IT_number           58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.840
_cell_length_b                   23.693
_cell_length_c                   6.902
_cell_formula_units_Z            8
_cell_volume                     1772.655
_database_code_amcsd             0009553
_exptl_crystal_density_diffrn    1.916
_cod_original_formula_sum        'Cu N6 O6 H12'
_cod_database_code               9011163
_amcsd_formula_title             Cu(NH3)4(NO3)2
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2+y,1/2-z
1/2-x,1/2+y,1/2+z
1/2+x,1/2-y,1/2-z
x,y,-z
-x,-y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1 0.01388 0.11826 0.00000 ?
Cu2 0.01574 0.36866 0.00000 ?
N11 -0.07280 0.16230 0.21240 ?
N14 0.10010 0.07500 0.21030 ?
N21 -0.03850 0.42210 0.21150 ?
N24 0.06820 0.31480 0.20980 ?
N31 0.27350 0.19840 0.00000 ?
N35 0.73640 0.05270 0.00000 ?
N41 0.73270 0.30070 0.00000 ?
N45 0.27290 0.45150 0.00000 ?
O32 0.16280 0.20270 0.00000 ?
O33 0.32260 0.14950 0.00000 ?
O34 0.34390 0.23890 0.00000 ?
O36 0.84960 0.04320 0.00000 ?
O37 0.69710 0.10160 0.00000 ?
O38 0.66530 0.01370 0.00000 ?
O42 0.76960 0.34970 0.00000 ?
O43 0.62230 0.29140 0.00000 ?
O44 0.80940 0.26210 0.00000 ?
O46 0.23850 0.40290 0.00000 ?
O47 0.19910 0.48830 0.00000 ?
O48 0.38780 0.46220 0.00000 ?
H11 0.00000 0.18000 0.28600 0.06330
H12 -0.09200 0.14000 0.28600 0.06330
H13 -0.11100 0.18000 0.14300 0.06330
H14 0.03700 0.06300 0.28600 0.06330
H15 0.13000 0.10000 0.26200 0.06330
H16 0.17000 0.04900 0.14300 0.06330
H21 0.03700 0.43600 0.28600 0.06330
H22 -0.06800 0.39600 0.28600 0.06330
H23 -0.08100 0.43600 0.21400 0.06330
H24 0.09200 0.34500 0.28600 0.06330
H25 0.07800 0.30200 0.14300 0.06330
H26 0.10400 0.33000 0.38100 0.06330
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0009553
