#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/40/2014098.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_2014098
loop_
_publ_author_name
'Naumov, Dmitry Yu.'
'Naumova, Marina I.'
'Podberezskaya, Nina V.'
'Kuratieva, Natalia V.'
_publ_section_title
;
Lithium and beryllium hypophosphites
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              i73
_journal_page_last               i75
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'Be (H2 P O2)2'
_chemical_formula_moiety         'Be + , 2(H2 O2 P) -'
_chemical_formula_structural     'Be (H2 P O2)2'
_chemical_formula_sum            'Be H4 O4 P2'
_chemical_formula_weight         138.98
_chemical_name_common            'beryllium bis(hypophosphite)'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.0117(5)
_cell_length_b                   5.0117(5)
_cell_length_c                   20.051(3)
_cell_measurement_temperature    293(2)
_cell_volume                     503.62(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.833
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2014098
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Be 0.0017(6) 0.0017(6) 0.0000 0.0326(7) Uani d S 1 . . Be
P 0.49154(11) -0.07089(14) 0.07203(3) 0.0378(2) Uani d . 1 . . P
O1 0.2219(3) 0.0397(3) 0.05763(8) 0.0426(5) Uani d . 1 . . O
O2 0.7104(4) 0.0440(4) 0.03120(12) 0.0725(8) Uani d . 1 . . O
H1 0.554(4) -0.028(4) 0.1381(10) 0.029(6) Uiso d . 1 . . H
H2 0.495(3) -0.315(5) 0.0620(10) 0.040(7) Uiso d . 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Be 0.0268(10) 0.0268(10) 0.0443(19) -0.0030(15) -0.0033(11) 0.0033(11)
P 0.0221(3) 0.0480(4) 0.0432(4) -0.0023(2) -0.0026(2) 0.0100(2)
O1 0.0241(8) 0.0595(12) 0.0442(8) 0.0057(7) -0.0036(6) -0.0137(8)
O2 0.0236(8) 0.0925(19) 0.1014(17) 0.0017(10) 0.0111(10) 0.0487(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Be O1 . 1.609(3) yes
Be O1 7 1.609(3) ?
Be O2 7_545 1.603(3) yes
Be O2 1_455 1.603(3) ?
P O1 . 1.4888(16) yes
P O2 . 1.4848(19) yes
P H1 . 1.38(2) yes
P H2 . 1.24(3) yes
O2 Be 1_655 1.603(3) ?