#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008419.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_2008419
loop_
_publ_author_name
'Joachim Bruckmann'
'Carl Kr\"uger'
'Christian W. Lehmann'
'Walter Leitner'
'J\"org Rust'
'Christian Six'
_publ_section_title
;
Ethylenebis(phosphonic acid)
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              695
_journal_page_last               696
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C2 H8 O4 P2'
_chemical_formula_weight         158.02
_chemical_name_common            '1,2-Ethylenebis(phosphonic acid)'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.279(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.8912(6)
_cell_length_b                   11.6238(12)
_cell_length_c                   5.6581(3)
_cell_measurement_temperature    293
_cell_volume                     321.61(6)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      none
_refine_ls_R_factor_obs          0.038
_refine_ls_wR_factor_obs         0.115
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' 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               2008419
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
C1 -0.0184(5) 0.56349(17) 0.5285(4) 0.0323(4) Uani d . 1 . . C
O1 -0.0304(4) 0.77739(13) 0.3258(3) 0.0398(4) Uani d . 1 . . O
O2 0.3284(4) 0.62853(17) 0.2035(4) 0.0454(5) Uani d . 1 . . O
P1 0.03203(11) 0.65438(4) 0.27913(9) 0.0279(2) Uani d . 1 . . P
H1A 0.109(7) 0.589(3) 0.648(6) 0.051(9) Uiso d . 1 . . H
H1B -0.190(8) 0.581(3) 0.569(7) 0.068(11) Uiso d . 1 . . H
H2 0.398(9) 0.661(3) 0.066(8) 0.069(12) Uiso d . 1 . . H
H3 -0.132(6) 0.608(2) 0.108(5) 0.038(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
C1 0.0427(11) 0.0269(9) 0.0277(9) -0.0032(8) 0.0129(8) -0.0011(7)
O1 0.0570(10) 0.0266(7) 0.0366(8) 0.0049(7) 0.0163(7) 0.0023(6)
O2 0.0399(9) 0.0471(10) 0.0501(10) 0.0073(7) 0.0214(8) 0.0135(8)
P1 0.0317(3) 0.0274(3) 0.0249(3) 0.00153(17) 0.0081(2) 0.00069(16)
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
C1 C1 3_566 1.522(4) y
C1 P1 . 1.784(2) y
C1 H1A . 0.95(3) no
C1 H1B . 0.90(4) no
O1 P1 . 1.4871(16) y
O2 P1 . 1.5501(18) y
O2 H2 . 0.94(4) y
P1 H3 . 1.36(3) y