#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101601.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101601
loop_
_publ_author_name
'Salvadó, M. A.'
'Pertierra, P.'
'García-Granda, S.'
'García, J. R.'
'Rodríguez, J.'
'Fernández-Díaz, M. T.'
_publ_section_title
;
 Neutron powder diffraction study of α-Ti(HPO₄)₂.H₂O and
 α-Hf(HPO₄)₂.H₂O; H-atom positions
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              896
_journal_page_last               898
_journal_paper_doi               10.1107/S0108768196006702
_journal_volume                  52
_journal_year                    1996
_chemical_formula_structural     'Hf (H P O 4 )2 , 2H2 O'
_chemical_formula_sum            'H4 Hf O9 P2'
_chemical_formula_weight         388.46
_chemical_name_systematic        ?
_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                90.00000
_cell_angle_beta                 111.234(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4.00
_cell_length_a                   8.9955(5)
_cell_length_b                   5.2439(3)
_cell_length_c                   16.2240(10)
_cell_volume                     713.37(8)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.59000
_diffrn_reflns_reduction_process ?
_exptl_crystal_density_diffrn    3.6170
_exptl_crystal_description       ?
_exptl_crystal_F_000             712.0
_cod_data_source_file            an0530.cif
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'H4 Hf1 O9  P2'
_cod_database_code               2101601
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Hf1 0.7373(8) 0.2519(19) 0.4853(4) 0.0021(11) iso Hf
P1 -0.0238(11) 0.753(3) 0.6095(5) 0.0078(12) iso P
P2 0.4976(12) 0.234(2) 0.6129(5) 0.0078(12) iso P
O1 0.1231(12) 0.8130(17) 0.5968(6) 0.0122(6) iso O
O2 -0.0830(11) 0.472(2) 0.5713(6) 0.0122(6) iso O
O3 -0.1661(12) 0.939(2) 0.5610(7) 0.0122(6) iso O
O4 0.0120(9) 0.746(2) 0.7067(5) 0.0122(6) iso O
O5 0.3639(12) 0.447(2) 0.5901(7) 0.0122(6) iso O
O6 0.4287(14) -0.0173(19) 0.5955(7) 0.0122(6) iso O
O7 0.5981(10) 0.303(2) 0.5571(6) 0.0122(6) iso O
O8 0.6004(10) 0.259(2) 0.7110(5) 0.0122(6) iso O
O9 0.2370(15) 0.222(2) 0.7406(7) 0.029(2) iso O
H1 -0.100(3) 0.811(4) 0.7167(15) 0.052(3) iso H
H2 0.659(3) 0.076(4) 0.7282(16) 0.052(3) iso H
H3 0.294(3) 0.079(4) 0.763(2) 0.052(3) iso H
H4 0.212(3) 0.221(5) 0.6681(10) 0.052(3) iso H
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O3 P1 O4 111.6(7)
O2 P1 O4 107.4(7)
O2 P1 O3 106.3(9)
O1 P1 O4 107.3(8)
O1 P1 O3 114.4(9)
O1 P1 O2 109.7(9)
O7 P2 O8 109.2(7)
O6 P2 O8 109.8(8)
O6 P2 O7 114.0(10)
O5 P2 O8 107.7(8)
O5 P2 O7 104.7(8)
O5 P2 O6 111.0(10)
P1 O4 H1 106.0(10)
Hf1 O7 P2 158.6(7)
P2 O8 H2 104.0(10)
H3 O9 H4 107(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Hf1 O7 2.010(10)
P1 O1 1.440(10)
P1 O2 1.610(10)
P1 O3 1.580(10)
P1 O4 1.490(10)
P2 O5 1.590(10)
P2 O6 1.440(10)
P2 O7 1.540(10)
P2 O8 1.530(10)
O4 H1 1.13(2)
O8 H2 1.08(2)
O9 H3 0.90(2)
O9 H4 1.11(2)
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
HF1 O7 2.013(13)
P1 H1 2.11(3)
P2 H2 2.08(2)
O1 O2 2.501(14)
O1 O3 2.539(15)
O1 O4 2.365(15)
O1 O5 2.925(15)
O2 O3 2.552(15)
O2 O4 2.503(13)
O2 H4 2.87(2)
O3 O4 2.537(12)
O3 H1 2.47(3)
O5 O6 2.498(14)
O5 O7 2.473(16)
O5 O8 2.515(12)
O5 H4 2.48(3)
O6 O7 2.494(16)
O6 O8 2.428(13)
O6 H2 2.44(2)
O6 H4 2.90(3)
O7 O8 2.499(13)
O7 H2 2.88(3)
