#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/11/1101153.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_1101153
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 Co3 H10 Na5 O39 P6'
_chemical_formula_weight         1208.93
_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                   11.7691(15)
_cell_length_b                   11.7691(15)
_cell_length_c                   12.112(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1452.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.764
_cod_original_formula_sum        'H10 B9 Co3 Na5 O39 P6'
_cod_database_code               1101153
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
Co1 Co 0.5000 0.0000 0.0000 0.0128(3) Uani 1 2 d S . .
P1 P 0.80673(13) 0.18743(13) 0.03747(11) 0.0111(3) Uani 1 1 d . . .
B1 B 0.4055(9) -0.0909(9) 0.2500 0.0160(17) Uani 1 2 d S . .
B2 B 1.0436(6) 0.2969(6) 0.1498(5) 0.0138(11) Uani 1 1 d . . .
O1 O 0.3690(4) -0.0642(4) 0.1509(3) 0.0157(8) Uani 1 1 d . . .
O2 O 0.5100(4) -0.1708(4) 0.0017(4) 0.0182(8) Uani 1 1 d . . .
O3 O 0.6712(4) 0.0999(4) 0.0853(3) 0.0156(8) Uani 1 1 d . . .
O4 O 0.8356(4) 0.1178(4) -0.0580(3) 0.0166(8) Uani 1 1 d . . .
O5 O 0.9017(4) 0.2009(4) 0.1316(3) 0.0140(8) Uani 1 1 d . . .
O6 O 0.4832(7) -0.1486(7) 0.2500 0.0279(14) Uani 1 2 d S . .
O7 O 1.0856(5) 0.2670(5) 0.2500 0.0126(11) Uani 1 2 d S . .
Na1 Na 0.7284(4) 0.0169(4) 0.2500 0.0316(9) Uani 1 2 d S . .
Na2 Na 0.3333 0.6667 0.1053(8) 0.0268(19) Uani 0.50 3 d SP . .
Na3 Na 0.6667 0.3333 0.0963(8) 0.0238(18) Uani 0.50 3 d SP . .
O2W O 0.0000 0.0000 0.0000 0.144(12) Uani 1 6 d S . .
O1W O 1.0000 0.0000 0.197(3) 0.076(11) Uani 0.50 3 d SP . .
O3W O 0.6667 0.3333 0.2166(16) 0.066(7) 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
Co1 O3 2.035(4) 7_655 ?
Co1 O3 2.035(4) . ?
Co1 O2 2.072(4) . ?
Co1 O2 2.072(4) 7_655 ?
Co1 O1 2.264(4) . ?
Co1 O1 2.264(4) 7_655 ?
Co1 Na3 3.592(3) 7_655 ?
Co1 Na3 3.592(3) . ?
P1 O2 1.514(4) 8_665 ?
P1 O3 1.515(4) . ?
P1 O5 1.548(4) . ?
P1 O4 1.550(4) . ?
P1 Na3 3.001(3) . ?
P1 Na1 3.107(3) . ?
P1 Na2 3.389(5) 7_665 ?
B1 O1 1.363(6) . ?
B1 O1 1.363(6) 10_556 ?
B1 O6 1.385(11) . ?
B1 Na2 3.084(9) 1_545 ?
B1 Na2 3.084(9) 10_546 ?
B2 O7 1.419(7) . ?
B2 O4 1.476(7) 8_665 ?
B2 O5 1.493(7) . ?
B2 O1 1.497(7) 2_655 ?
O1 B2 1.497(7) 3_665 ?
O2 P1 1.514(4) 9_545 ?
O2 Na3 2.326(6) 7_655 ?
O2 Na2 2.361(6) 1_545 ?
O3 Na1 2.459(5) . ?
O3 Na3 2.778(4) . ?
O4 B2 1.476(7) 9_545 ?
O5 Na1 2.548(5) . ?
O6 Na1 2.550(8) . ?
O6 Na2 2.660(8) 1_545 ?
O6 Na2 2.660(8) 10_546 ?
O7 B2 1.419(7) 10_556 ?
O7 Na1 2.361(7) 3_765 ?
Na1 O7 2.361(7) 2_645 ?
Na1 O3 2.459(5) 10_556 ?
Na1 O5 2.548(5) 10_556 ?
Na1 P1 3.107(3) 10_556 ?
Na2 O2 2.361(6) 2 ?
Na2 O2 2.361(6) 1_565 ?
Na2 O2 2.361(6) 3_665 ?
Na2 Na3 2.441(14) 7_665 ?
Na2 O6 2.660(8) 1_565 ?
Na2 O6 2.660(8) 2 ?
Na2 O6 2.660(8) 3_665 ?
Na2 B1 3.084(9) 1_565 ?
Na2 B1 3.084(9) 2 ?
Na2 B1 3.084(9) 3_665 ?
Na2 P1 3.389(5) 7_665 ?
Na2 P1 3.389(5) 8_565 ?
Na3 O3W 1.46(2) . ?
Na3 O3W 2.27(2) 10_556 ?
Na3 O2 2.326(6) 8_665 ?
Na3 O2 2.326(6) 7_655 ?
Na3 O2 2.326(6) 9 ?
Na3 Na2 2.441(14) 7_665 ?
Na3 O3 2.778(4) 2_655 ?
Na3 O3 2.778(4) 3_665 ?
Na3 P1 3.001(3) 3_665 ?
Na3 P1 3.001(3) 2_655 ?
O1W O1W 1.29(6) 10_556 ?
O3W O3W 0.81(4) 10_556 ?
O3W Na3 2.27(2) 10_556 ?
