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#$Date: 2025-08-19 00:52:38 +0200 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/02/2000244.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_2000244
loop_
_publ_author_name
'Blackburn, A. C.'
'Gallucci, J. C.'
'Gerkin, R. E.'
_publ_section_title
;
 Structure of hexaaquanickel(II) bromate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1786
_journal_page_last               1789
_journal_paper_doi               10.1107/S0108270191002196
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'H12 Ni1 O6,2(Br1 O3)'
_chemical_formula_sum            'Br2 H12 Ni O12'
_chemical_formula_weight         422.6
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2987(6)
_cell_length_b                   10.2987(6)
_cell_length_c                   10.2987(6)
_cell_volume                     1092.31(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    9.079
_exptl_crystal_density_diffrn    2.57
_exptl_crystal_F_000             824
_cod_data_source_file            cr0303.cif
_cod_data_source_block           cr0303a
_cod_original_cell_volume        1092.3(2)
_cod_original_formula_sum        'H12 Br2 Ni1 O12'
_cod_database_code               2000244
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni .0 .0 .0 1.41(2)
Br .26016(3) .26016 .26016 1.52(2)
O(1) .1679(2) .1567(2) .3414(2) 2.20(10)
O(2) .0345(2) -.0303(2) .1948(2) 2.00(10)
H(1) .047(4) .023(3) .231(4) ?
H(2) -.040(4) -.050(4) .228(4) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307534
