#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/13/8101310.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_8101310
loop_
_publ_author_name
'Kniep, Rüdiger'
'Schäfer, Gerd'
'Borrmann, Horst'
_publ_section_title
;
Crystal structure of ammonium [monozinco-monoboro-diphosphate], NH₄
[ZnBP₂O₈]
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              335
_journal_page_last               336
_journal_volume                  215
_journal_year                    2000
_chemical_formula_structural     'N H4[Zn B P2 O8]'
_chemical_formula_sum            'B H4 N O8 P2 Zn'
_chemical_formula_weight         284.16
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.024(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.848(3)
_cell_length_b                   12.896(3)
_cell_length_c                   8.5187(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1411.2(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.675
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'H4 B N O8 P2 Zn'
_cod_database_code               8101310
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.0000 0.0346(3) 0.2500 0.0200(9) Uiso 1 4 e d SD . .
H1 H 0.052(5) 0.057(2) 0.206(13) 0.024 Uiso 0.50 8 f d PD . .
H2 H -0.005(10) 0.056(2) 0.344(4) 0.024 Uiso 0.50 8 f d PD . .
H3 H 0.0000 -0.032(2) 0.2500 0.024 Uiso 1 4 e d SD . .
H4 H -0.056(6) 0.054(2) 0.200(13) 0.024 Uiso 0.50 8 f d PD . .
N2 N 0.0000 0.3981(3) 0.2500 0.0250(10) Uiso 1 4 e d SD . .
H5 H 0.0000 0.463(2) 0.2500 0.030 Uiso 1 4 e d SD . .
H6 H -0.050(7) 0.373(2) 0.192(14) 0.030 Uiso 0.50 8 f d PD . .
H7 H 0.058(6) 0.374(2) 0.211(17) 0.030 Uiso 0.50 8 f d PD . .
H8 H -0.006(12) 0.372(2) 0.343(4) 0.030 Uiso 0.50 8 f d PD . .
Zn1 Zn 0.12436(3) 0.19147(3) 0.56717(4) 0.01217(12) Uani 1 8 f d . . .
B1 B 0.3072(3) 0.1082(3) 0.0743(4) 0.0105(7) Uani 1 8 f d . . .
P1 P 0.30153(6) 0.08082(6) 0.40616(9) 0.00976(18) Uani 1 8 f d . . .
P2 P 0.37061(6) 0.31392(6) 0.06278(9) 0.00938(17) Uani 1 8 f d . . .
O1 O 0.13839(19) 0.33476(17) 0.5069(3) 0.0185(5) Uani 1 8 f d . . .
O2 O 0.15967(17) 0.47517(17) 0.0308(2) 0.0147(5) Uani 1 8 f d . . .
O3 O 0.18562(17) 0.09411(18) 0.4205(3) 0.0157(5) Uani 1 8 f d . . .
O4 O 0.19634(17) 0.12996(17) 0.0655(2) 0.0143(5) Uani 1 8 f d . . .
O5 O 0.32812(18) 0.33617(18) 0.2218(3) 0.0180(5) Uani 1 8 f d . . .
O6 O 0.33593(18) 0.07667(19) 0.2342(3) 0.0186(5) Uani 1 8 f d . . .
O7 O 0.37084(17) 0.19639(17) 0.0245(3) 0.0164(5) Uani 1 8 f d . . .
O8 O 0.48017(16) 0.35280(18) 0.0392(3) 0.0172(5) Uani 1 8 f 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
N1 H1 0.83(3) . ?
N1 H2 0.85(3) . ?
N1 H3 0.85(3) . ?
N1 H4 0.86(3) . ?
N2 H5 0.83(3) . ?
N2 H6 0.87(3) . ?
N2 H7 0.87(3) . ?
N2 H8 0.86(3) . ?
Zn1 O5 1.922(2) 7_556 ?
Zn1 O1 1.927(2) . ?
Zn1 O3 1.947(2) . ?
Zn1 O8 1.949(2) 8_456 ?
B1 O4 1.453(4) . ?
B1 O6 1.462(4) . ?
B1 O2 1.467(4) 7 ?
B1 O7 1.468(4) . ?
P1 O3 1.506(2) . ?
P1 O1 1.519(2) 7_556 ?
P1 O6 1.538(2) . ?
P1 O2 1.544(2) 4_545 ?
P2 O5 1.497(2) . ?
P2 O8 1.511(2) . ?
P2 O7 1.550(2) . ?
P2 O4 1.557(2) 7 ?
O1 P1 1.519(2) 7_556 ?
O2 B1 1.467(4) 7 ?
O2 P1 1.544(2) 4 ?
O4 P2 1.557(2) 7 ?
O5 Zn1 1.922(2) 7_556 ?
O8 Zn1 1.949(2) 8 ?
