#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101155.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_1101155
loop_
_publ_author_name
'Yang, Miao'
'Yu, Jihong'
'Di, Jiancheng'
'Li, Jiyang'
'Chen, Peng'
'Fang, Qianrong'
'Chen, Yan'
'Xu, Ruren'
_publ_section_title
;
 Syntheses, Structures, Ionic Conductivities, and Magnetic Properties of
 Three New Transition-Metal Borophosphates
 Na5(H3O){MII3[B3O3(OH)]3(PO4)6}·2H2O (MII = Mn, Co, Ni)
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3588
_journal_page_last               3593
_journal_paper_doi               10.1021/ic051916f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'B9 H10 Na5 Ni3 O39 P6'
_chemical_formula_weight         1208.27
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.7171(5)
_cell_length_b                   11.7171(5)
_cell_length_c                   12.0759(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1435.79(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.795
_cod_original_formula_sum        'H10 B9 Na5 Ni3 O39 P6'
_cod_database_code               1101155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.0000 0.5000 0.0000 0.0113(2) Uani 1 2 d S . .
P1 P 1.18720(12) 0.38247(12) 0.03769(10) 0.0100(3) Uani 1 1 d . . .
B2 B 1.0418(5) 0.2971(5) -0.1499(5) 0.0117(10) Uani 1 1 d . . .
B1 B 0.9111(8) 0.5025(8) 0.2500 0.0129(15) Uani 1 2 d S . .
O3 O 1.0999(3) 0.4310(3) 0.0856(3) 0.0138(7) Uani 1 1 d . . .
O4 O 1.1158(4) 0.2822(3) -0.0574(3) 0.0146(7) Uani 1 1 d . . .
O5 O 1.2001(3) 0.3003(3) 0.1325(3) 0.0131(7) Uani 1 1 d . . .
O1 O 0.9387(3) 0.5659(3) 0.1507(3) 0.0129(7) Uani 1 1 d . . .
O2 O 0.8292(3) 0.3198(3) 0.0027(3) 0.0168(8) Uani 1 1 d . . .
O7 O 0.8162(5) 0.0855(5) 0.2500 0.0102(9) Uani 1 2 d S . .
O6 O 0.8512(6) 0.3666(5) 0.2500 0.0234(13) Uani 1 2 d S . .
Na1 Na 1.0163(3) 0.2886(4) 0.2500 0.0264(8) Uani 1 2 d S . .
Na3 Na 1.3333 0.6667 0.0972(7) 0.0206(16) Uani 0.50 3 d SP . .
Na2 Na 0.6667 0.3333 0.1061(7) 0.0243(17) Uani 0.50 3 d SP . .
O1W O 1.0000 1.0000 0.200(2) 0.059(7) Uani 0.50 3 d SP . .
O2W O 0.0000 0.0000 0.0000 0.125(9) Uani 1 6 d S . .
O3W O 1.3333 0.6667 0.2168(14) 0.063(6) Uani 0.50 3 d SP . .
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
Ni1 O3 2.009(3) . ?
Ni1 O3 2.009(3) 7_765 ?
Ni1 O2 2.059(4) . ?
Ni1 O2 2.059(4) 7_765 ?
Ni1 O1 2.231(3) . ?
Ni1 O1 2.231(3) 7_765 ?
Ni1 Na3 3.580(3) 7_765 ?
Ni1 Na3 3.580(3) . ?
P1 O3 1.512(4) . ?
P1 O2 1.513(4) 8_665 ?
P1 O5 1.551(4) . ?
P1 O4 1.554(4) . ?
P1 Na3 2.973(2) . ?
P1 Na1 3.097(2) . ?
P1 Na2 3.366(5) 7_765 ?
B2 O7 1.412(6) 8_665 ?
B2 O4 1.477(6) . ?
B2 O5 1.488(6) 9_545 ?
B2 O1 1.504(6) 7_765 ?
B1 O1 1.361(5) 10_556 ?
B1 O1 1.361(5) . ?
B1 O6 1.383(10) . ?
B1 Na2 3.079(8) . ?
B1 Na2 3.079(8) 10_556 ?
O3 Na1 2.460(4) . ?
O3 Na3 2.752(4) . ?
O5 B2 1.488(6) 8_665 ?
O5 Na1 2.525(5) . ?
O1 B2 1.504(6) 7_765 ?
O2 P1 1.513(4) 9_545 ?
O2 Na3 2.326(6) 7_765 ?
O2 Na2 2.347(6) . ?
O7 B2 1.412(6) 9_545 ?
O7 B2 1.412(6) 6_545 ?
O7 Na1 2.363(6) . ?
O6 Na1 2.519(7) . ?
O6 Na2 2.647(7) . ?
O6 Na2 2.647(7) 10_556 ?
Na1 O3 2.460(4) 10_556 ?
Na1 O5 2.525(5) 10_556 ?
Na1 P1 3.097(2) 10_556 ?
Na3 O3W 1.444(18) . ?
Na3 O3W 2.246(19) 10_556 ?
Na3 O2 2.326(6) 7_765 ?
Na3 O2 2.326(6) 9_655 ?
Na3 O2 2.326(6) 8_665 ?
Na3 Na2 2.455(12) 7_765 ?
Na3 O3 2.752(4) 3_775 ?
Na3 O3 2.752(4) 2_755 ?
Na3 P1 2.973(2) 3_775 ?
Na3 P1 2.973(2) 2_755 ?
Na2 O2 2.347(6) 3_665 ?
Na2 O2 2.347(6) 2_655 ?
Na2 Na3 2.455(12) 7_765 ?
Na2 O6 2.647(7) 3_665 ?
Na2 O6 2.647(7) 2_655 ?
Na2 B1 3.079(8) 3_665 ?
Na2 B1 3.079(8) 2_655 ?
Na2 P1 3.366(5) 9_545 ?
Na2 P1 3.366(5) 8_565 ?
O1W O1W 1.22(5) 10_556 ?
O3W O3W 0.80(3) 10_556 ?
O3W Na3 2.246(19) 10_556 ?
