#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/2/00/02/2000204.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_2000204
loop_
_publ_author_name
'Blackburn, A. C.'
'Gallucci, J. C.'
'Gerkin, R. E.'
_publ_section_title
;
 Structure of hexaaquacopper(II) bromate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2019
_journal_page_last               2023
_journal_paper_doi               10.1107/S0108270191005048
_journal_volume                  47
_journal_year                    1991
_chemical_formula_moiety         'Cu (H2 O)6,(Br O3)2'
_chemical_formula_sum            'Br2 Cu H12 O12'
_chemical_formula_weight         427.44
_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                   10.3240(6)
_cell_length_b                   10.3240(6)
_cell_length_c                   10.3240(6)
_cell_volume                     1100.38(11)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    9.232
_exptl_crystal_density_diffrn    2.580
_exptl_crystal_F_000             828
_cod_data_source_file            cr0311.cif
_cod_data_source_block           cr0311a
_cod_original_cell_volume        1100.38(4)
_cod_database_code               2000204
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu .0 .0 .0
Br .25992(4) .25992 .25992
O(1) .1686(3) .1565(4) .3405(4)
O(2) .0350(4) -.0299(4) .1960(4)
H(1) .053(6) .022(5) .229(6)
H(2) -.026(5) -.052(6) .223(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307530
