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#$Date: 2024-05-16 09:36:09 +0300 (Thu, 16 May 2024) $
#$Revision: 291877 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/01/18/9011873.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_9011873
loop_
_publ_author_name
'Treushnikov, E. N.'
'Kuskov, V. I.'
'Soboleva, L. V.'
'Belov, N. V.'
_publ_section_title
;
 Distribution of electron density in nickel ammonium sulphate hexahydrate
 [Ni*6H2O](NH4)2(SO4)2 from x-ray diffraction data
;
_journal_name_full               'Soviet Physics Crystallography'
_journal_page_first              30
_journal_page_last               41
_journal_volume                  23
_journal_year                    1978
_chemical_compound_source        Synthetic
_chemical_formula_sum            'H20 N2 Ni O14 S2'
_chemical_name_mineral           Nickelboussingaultite
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2n'
_symmetry_space_group_name_H-M   'P 1 1 21/n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                112.067
_cell_length_a                   6.243
_cell_length_b                   9.484
_cell_length_c                   12.467
_cell_formula_units_Z            2
_cell_volume                     684.080
_database_code_amcsd             0015578
_exptl_crystal_density_diffrn    1.918
_cod_original_formula_sum        'N2 H20 Ni S2 O14'
_cod_database_code               9011873
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
-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
N 0.77845 0.13556 0.34633 ?
H7 0.63400 0.08700 0.35600 0.02280
H8 0.80800 0.21300 0.30500 0.01646
H9 0.84100 0.07100 0.33800 0.02280
H10 0.83100 0.17500 0.41600 0.02913
Ni 0.50000 0.50000 0.50000 ?
S 0.16861 -0.09238 0.36337 ?
O1 -0.06436 -0.11650 0.32312 ?
O2 0.32473 -0.08593 0.27243 ?
O3 0.26179 0.04864 0.42481 ?
O4 0.15884 -0.22062 0.43327 ?
O5 0.29735 -0.00195 0.06649 ?
O6 0.00597 0.16859 0.10708 ?
O7 0.30469 0.33931 0.38990 ?
H1 0.41500 0.08600 0.07200 0.02153
H2 0.78900 0.47100 0.36200 0.02406
H3 0.90200 0.21300 0.09000 0.02026
H4 0.14500 0.24100 0.12500 0.00760
H5 0.37100 0.36400 0.32200 0.02406
H6 0.29100 0.24300 0.40800 0.02026
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0015578
