#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/08/8100890.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_8100890
loop_
_publ_author_name
'Boy, I.'
'Kniep, R.'
_publ_section_title
;
Crystal structure of lithium copper(II) monoaqua catena-[monoboro-
diphosphate] dihydrate, LiCu(H₂O)[BP₂O₈] · 2H₂O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              7
_journal_page_last               8
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'Li Cu (H2 O)[B P2 O8] * 2H2 O'
_chemical_formula_sum            'B Cu Li O11 P2'
_chemical_formula_weight         319.23
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   9.520(4)
_cell_length_b                   9.520(4)
_cell_length_c                   15.438(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1211.7(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.625
_cod_database_code               8100890
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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
Li Li -0.1198(18) 0.1282(16) -0.0332(10) 0.027(3) Uani 1 6 a d . . .
Cu Cu 0.11234(8) 0.56682(9) 0.54254(5) 0.00967(18) Uani 1 6 a d . . .
B B 0.3039(7) 0.1587(7) 0.0439(5) 0.0080(10) Uani 1 6 a d . . .
P1 P 0.19658(17) 0.37511(17) 0.03889(10) 0.0061(3) Uani 1 6 a d . . .
P2 P 0.39101(17) 0.23589(16) 0.21519(10) 0.0062(3) Uani 1 6 a d . . .
O1 O 0.0333(5) 0.3501(6) 0.0090(3) 0.0117(8) Uani 1 6 a d . . .
O2 O 0.0991(9) 0.1897(11) 0.6753(4) 0.0415(18) Uani 1 6 a d . . .
O3 O 0.1829(5) 0.2065(5) 0.0250(3) 0.0095(8) Uani 1 6 a d . . .
O4 O 0.2168(5) 0.2030(5) 0.2330(3) 0.0098(8) Uani 1 6 a d . . .
O5 O 0.2233(5) 0.4142(5) 0.1377(3) 0.0085(8) Uani 1 6 a d . . .
O6 O 0.3993(6) 0.0922(5) 0.2508(3) 0.0128(8) Uani 1 6 a d . . .
O7 O 0.3440(5) 0.5073(5) -0.0056(3) 0.0126(9) Uani 1 6 a d . . .
O8 O 0.4155(5) 0.2529(6) 0.1148(3) 0.0092(8) Uani 1 6 a d . . .
O9 O 0.4969(6) 0.2237(6) 0.4046(3) 0.0154(9) Uani 1 6 a d . . .
O10 O 0.5156(6) 0.3988(5) 0.2525(3) 0.0119(8) Uani 1 6 a d . . .
O11 O 0.6851(6) 0.1404(7) -0.0136(4) 0.0251(12) Uani 1 6 a 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
Li O11 1.941(16) 1_455 ?
Li O2 1.953(16) 2_554 ?
Li O1 1.983(14) . ?
Li O2 1.986(16) 6_554 ?
Li P1 2.959(14) . ?
Li Cu 3.098(14) 4_564 ?
Li Li 3.287(10) 6 ?
Li Li 3.287(10) 5_554 ?
Cu O10 1.972(4) 6 ?
Cu O7 1.973(5) 3_565 ?
Cu O1 1.978(4) 4_565 ?
Cu O9 2.001(5) 6 ?
Cu O6 2.346(4) 2 ?
Cu Li 3.098(14) 4_565 ?
B O3 1.463(7) . ?
B O5 1.463(8) 5_554 ?
B O4 1.470(7) 5_554 ?
B O8 1.477(8) . ?
P1 O7 1.502(4) . ?
P1 O1 1.522(4) . ?
P1 O3 1.559(5) . ?
P1 O5 1.561(5) . ?
P2 O6 1.513(4) . ?
P2 O10 1.518(5) . ?
P2 O4 1.551(5) . ?
P2 O8 1.563(5) . ?
O1 Cu 1.978(4) 4_564 ?
O2 Li 1.953(16) 3 ?
O2 Li 1.986(16) 5 ?
O4 B 1.470(7) 6 ?
O5 B 1.463(8) 6 ?
O6 Cu 2.346(4) 3_554 ?
O7 Cu 1.973(5) 2_664 ?
O9 Cu 2.001(5) 5_554 ?
O10 Cu 1.972(4) 5_554 ?
O11 Li 1.941(16) 1_655 ?
