#------------------------------------------------------------------------------
#$Date: 2018-08-10 04:16:40 +0300 (Fri, 10 Aug 2018) $
#$Revision: 209540 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/06/8100653.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_8100653
loop_
_publ_author_name
'Li, Man-Rong'
'Mao, Shao-Yu'
'Huang, Ya-Xi'
'Mi, Jin-Xiao'
'Wei, Zan-Bin'
'Zhao, Jing-Tai'
'Kniep, Rüdiger'
_publ_section_title
;
 Crystal structure of ammonium gallium (monophosphate-hydrogenmonoborate-
 monophosphate), (NH₄)Ga[BP₂O₈(OH)]
;
_journal_coden_ASTM              ZKNSFT
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              165
_journal_page_last               166
_journal_paper_doi               10.1524/ncrs.2002.217.2.165
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     '(NH4 )Ga[BP2 O8(OH)]'
_chemical_formula_sum            'B Ga H5 N O9 P2'
_chemical_formula_weight         305.52
_chemical_name_common            '(NH4 )Ga[BP2 O8(OH)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2812(19)
_cell_length_b                   8.2922(17)
_cell_length_c                   9.5643(19)
_cell_measurement_temperature    293(2)
_cell_volume                     718.2(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.825
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H5 B1 Ga1 N1 O9 P2'
_cod_database_code               8100653
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga Ga 0.79018(9) 0.15254(11) 0.57006(8) 0.0077(2) Uani 1 d . . .
P1 P 0.9276(2) 0.0648(2) 0.29734(19) 0.0059(4) Uani 1 d . . .
P2 P 0.5807(2) 0.2393(2) 0.78339(19) 0.0073(4) Uani 1 d . . .
O1 O 0.9154(6) 0.1661(7) 0.4274(5) 0.0119(11) Uani 1 d . . .
O2 O 0.8917(5) 0.3404(7) 0.6562(5) 0.0087(7) Uani 1 d . . .
O3 O 0.9202(5) 0.0047(6) 0.6917(5) 0.0087(7) Uani 1 d . . .
O4 O 0.6560(6) 0.1262(6) 0.6990(5) 0.0108(11) Uani 1 d . . .
O5 O 0.6823(6) -0.0476(7) 0.4643(5) 0.0121(11) Uani 1 d . . .
O6 O 0.6382(6) 0.2788(7) 0.4428(6) 0.0136(11) Uani 1 d . . .
O7 O 0.5921(6) 0.4163(6) 0.7354(5) 0.0095(10) Uani 1 d . . .
O8 O 0.8156(5) -0.0782(6) 0.2827(5) 0.0107(11) Uani 1 d . . .
O9 O 0.4128(5) 0.2063(6) 0.7469(6) 0.0103(11) Uani 1 d . . .
B B 0.6649(9) -0.0617(11) 0.3072(8) 0.0080(15) Uani 1 d . . .
N N 1.1793(9) 0.1023(10) 0.0554(8) 0.0270(18) Uani 1 d . . .
H1 H 0.6452 0.0000 0.5312 0.050 Uiso 1 d . . .
H2 H 0.2328 0.0560 0.0189 0.050 Uiso 1 d . . .
H3 H 0.2661 0.1296 0.0906 0.050 Uiso 1 d . . .
H4 H 0.0846 0.1844 0.0067 0.050 Uiso 1 d . . .
H5 H 0.1937 0.0378 0.0994 0.050 Uiso 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ga O2 1.912(5) . n
Ga O3 1.923(5) . n
Ga O4 1.947(5) . n
Ga O6 1.954(5) . n
Ga O1 1.980(5) . n
Ga O5 2.083(5) . n
P1 O3 1.507(5) 3_756 n
P1 O1 1.526(5) . n
P1 O2 1.534(5) 4_565 n
P1 O8 1.563(6) . n
P2 O4 1.506(5) . n
P2 O6 1.508(6) 4_566 n
P2 O9 1.545(5) . n
P2 O7 1.548(6) . n
O2 P1 1.534(5) 4_566 n
O3 P1 1.507(5) 3_756 n
O5 B 1.480(9) . n
O6 P2 1.508(5) 4_565 n
O7 B 1.476(9) 4_566 n
O8 B 1.474(9) . n
O9 B 1.436(10) 3_656 n
B O9 1.436(10) 3_656 n
B O7 1.476(9) 4_565 n
