#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101213.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_8101213
loop_
_publ_author_name
'Fleck, Michel'
'Tillmanns, Ekkehart'
'Haussühl, Siegfried'
_publ_section_title
;
Crystal structure of ethylenediammonium hydrogenphosphite, (C₂N₂H₈)
(H₃PO₃)₂
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              109
_journal_page_last               110
_journal_volume                  215
_journal_year                    2000
_chemical_formula_moiety         'C2 N2 H10 2+, 2 H2 P O3 -'
_chemical_formula_structural     '(C2 N2 H8)(H3 P O3)2'
_chemical_formula_sum            'C2 H14 N2 O6 P2'
_chemical_formula_weight         224.1
_chemical_name_common            'ethylenediammonium hydrogenphosphite'
_space_group_IT_number           14
_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                90.00
_cell_angle_beta                 102.072(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7007(1)
_cell_length_b                   16.2044(7)
_cell_length_c                   6.3696(3)
_cell_measurement_temperature    293(2)
_cell_volume                     474.46(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.569
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8101213
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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
P1 P 0.59125(6) 0.17064(2) 0.89167(5) 0.02621(14) Uani 1 4 d . . .
H1P H 0.482(4) 0.2431(11) 0.870(3) 0.040(4) Uiso 1 4 d . . .
O1 O 0.5529(2) 0.13203(6) 0.67440(15) 0.0337(2) Uani 1 4 d . . .
O2 O 0.4098(3) 0.12485(8) 1.03551(19) 0.0464(3) Uani 1 4 d . . .
H2 H 0.244(5) 0.1384(16) 1.020(4) 0.071(7) Uiso 1 4 d . . .
O3 O 0.8960(2) 0.17764(8) 1.01956(17) 0.0459(3) Uani 1 4 d . . .
C C 0.9699(3) 0.02373(8) 0.3954(2) 0.0323(3) Uani 1 4 d . . .
H1C H 1.099(4) 0.0099(12) 0.309(3) 0.052(5) Uiso 1 4 d . . .
H2C H 0.784(4) 0.0127(11) 0.312(3) 0.040(4) Uiso 1 4 d . . .
N N 0.9843(2) 0.11352(7) 0.43946(18) 0.0288(2) Uani 1 4 d . . .
H1N H 0.943(4) 0.1413(11) 0.313(3) 0.040(4) Uiso 1 4 d . . .
H2N H 1.166(4) 0.1265(11) 0.516(3) 0.042(5) Uiso 1 4 d . . .
H3N H 0.853(4) 0.1263(11) 0.510(3) 0.040(4) Uiso 1 4 d . . .
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
P1 O1 1.4951(10) . ?
P1 O3 1.4968(10) . ?
P1 O2 1.5634(11) . ?
P1 H1P 1.278(17) . ?
O2 H2 0.79(3) . ?
C N 1.4807(17) . ?
C C 1.513(3) 3_756 ?
C H1C 0.93(2) . ?
C H2C 0.941(19) . ?
N H1N 0.91(2) . ?
N H2N 0.92(2) . ?
N H3N 0.86(2) . ?
