#------------------------------------------------------------------------------
#$Date: 2022-09-14 20:01:49 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/17/2201763.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2201763
loop_
_publ_author_name
'Weil, Matthias'
_publ_section_title
;
HgB₄O₇, a member of the isotypic MIIB₄O₇ family
(MII = Mg, Mn, Zn, Cd)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              i40
_journal_page_last               i42
_journal_paper_doi               10.1107/S1600536803003611
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Hg B4 O7'
_chemical_formula_structural     'Hg B4 O7'
_chemical_formula_sum            'B4 Hg O7'
_chemical_formula_weight         355.83
_chemical_name_common
;
Mercury(II) tetraborate
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.3994(13)
_cell_length_b                   8.8066(6)
_cell_length_c                   14.1370(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1045.7(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    4.520
_cod_database_code               2201763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Hg 0.13938(2) 0.112248(18) 0.116933(12) 0.01136(9) Uani d . 1 . . Hg
B1 0.4542(5) 0.2810(5) 0.0616(3) 0.0079(8) Uani d . 1 . . B
B2 0.5109(6) 0.3294(5) 0.2348(3) 0.0079(8) Uani d . 1 . . B
B3 0.5165(6) 0.0632(5) 0.1609(3) 0.0076(8) Uani d . 1 . . B
B4 0.7176(6) 0.1487(5) 0.0489(3) 0.0084(8) Uani d . 1 . . B
O1 0.0426(4) 0.4173(3) 0.1895(2) 0.0106(6) Uani d . 1 . . O
O2 0.4003(4) 0.1332(3) 0.0933(2) 0.0082(6) Uani d . 1 . . O
O3 0.3627(4) 0.3646(3) -0.0064(3) 0.0120(7) Uani d . 1 . . O
O4 0.4651(4) 0.3834(3) 0.1474(2) 0.0104(6) Uani d . 1 . . O
O5 0.5288(4) 0.1730(3) 0.2448(2) 0.0113(6) Uani d . 1 . . O
O6 0.6153(3) 0.2650(3) 0.0208(2) 0.0098(6) Uani d . 1 . . O
O7 0.6725(4) 0.0526(4) 0.1180(2) 0.0129(6) Uani d . 1 . . O
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Hg O2 . 2.225(3) y
Hg O5 6_556 2.230(3) y
Hg O6 4_455 2.237(3) y
Hg O4 8_655 2.240(3) y
Hg O3 8_655 2.793(3) y
Hg O3 4_455 2.808(3) y
Hg O1 . 2.989(3) y
Hg B2 6_556 3.035(4) ?
B1 O3 . 1.435(5) y
B1 O2 . 1.449(5) y
B1 O6 . 1.477(5) y
B1 O4 . 1.515(6) y
B1 Hg 4 3.110(5) ?
B2 O1 6_656 1.347(5) y
B2 O4 . 1.379(5) y
B2 O5 . 1.393(5) y
B3 O1 8_655 1.435(5) y
B3 O7 . 1.447(6) y
B3 O2 . 1.499(5) y
B3 O5 . 1.533(5) y
B3 Hg 6_656 3.334(4) ?
B4 O7 . 1.347(5) y
B4 O3 4 1.363(6) y
B4 O6 . 1.395(5) y
B4 Hg 4 3.218(5) ?
