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#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/07/2000738.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_2000738
loop_
_publ_author_name
'Blackburn, A. C.'
'Gallucci, J. C.'
'Gerkin, R. E.'
_publ_section_title
;
 The structure of hexaaquaaluminium(III) bromate trihydrate,
 [Al(H₂O)₆](BrO₃)₃.3H₂O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1185
_journal_page_last               1188
_journal_paper_doi               10.1107/S0108270191014804
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'Al Br3 H18 O18'
_chemical_formula_weight         572.84
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.58(2)
_cell_angle_beta                 100.42(2)
_cell_angle_gamma                113.01(2)
_cell_formula_units_Z            2
_cell_length_a                   9.536(2)
_cell_length_b                   11.095(4)
_cell_length_c                   9.291(2)
_cell_volume                     818.2(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    7.458
_exptl_crystal_density_diffrn    2.33
_exptl_crystal_F_000             560
_cod_data_source_file            cr0351.cif
_cod_data_source_block           cr0351a
_cod_original_cell_volume        818.1(4)
_cod_original_formula_sum        'Al1 Br3 H18 O18'
_cod_database_code               2000738
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Br(1) .25063(7) .68200(5) .09851(6)
Br(2) .99725(6) .62525(5) .68541(6)
Br(3) .87097(6) .00802(6) .32202(6)
Al .4331(2) .1805(2) .3003(2)
O(1) .5216(5) .3008(4) .1989(5)
O(2) .3494(5) .2974(4) .3949(5)
O(3) .2412(5) .0751(4) .1270(4)
O(4) .3488(5) .0558(4) .3984(5)
O(5) .5165(6) .0635(5) .2002(5)
O(6) .6213(5) .2862(4) .4749(5)
O(11) .3171(5) .7848(4) .0000(4)
O(12) .3404(6) .5836(5) .0753(5)
O(13) .3398(5) .7976(4) .2873(4)
O(21) .9704(5) .5198(4) .7823(4)
O(22) .9352(5) .7386(4) .7688(4)
O(23) .8566(5) .5282(4) .5073(4)
O(31) .8148(6) -.1029(4) .4117(5)
O(32) .8482(6) .1427(5) .4237(5)
O(33) .7242(6) -.0658(6) .1525(5)
O(41) .4144(6) .4278(4) .7158(5)
O(42) .0984(8) .3240(6) .7379(6)
O(43) .9947(7) .1626(6) .9047(6)
H(1) .529(8) .378(8) .215(8)
H(2) .553(9) .275(5) .138(9)
H(3) .244(8) .297(6) .340(7)
H(4) .348(7) .329(6) .470(6)
H(5) .167(7) .008(6) .121(6)
H(6) .238(8) .079(7) .041(8)
H(7) .298(7) .065(6) .474(7)
H(8) .342(7) -.012(6) .374(7)
H(9) .474(7) -.009(6) .150(6)
H(10) .619(12) .057(10) .246(10)
H(11) .726(10) .377(9) .499(9)
H(12) .621(9) .262(7) .539(8)
H(13) .328(9) .394(8) .730(8)
H(14) .503(8) .412(7) .788(7)
H(15) .032(8) .273(7) .642(8)
H(16) .068(9) .379(8) .758(8)
H(17) 1.022(9) .216(8) .855(8)
H(18) 1.016(11) .192(9) .977(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Al O(1) 1.872(4)
Al O(2) 1.872(4)
Al O(3) 1.870(4)
Al O(4) 1.872(4)
Al O(5) 1.888(4)
Al O(6) 1.855(4)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168307544
