#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012783.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_2012783
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  o407
_journal_page_last  o408
_publ_section_title
;
N-(2-Hydroxyethyl)ethylenediammonium hydrogenphosphate monohydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Demir, Selcuk'
  'Yilmaz, Veysel T.'
  'Andac, Omer'
  'Harrison, William T. A.'
_chemical_formula_moiety  'C4 H14 N2 O 2+ , H O4 P 2- , H2 O'
_chemical_formula_sum  'C4 H17 N2 O6 P'
_chemical_formula_weight  220.17
_symmetry_cell_setting  'monoclinic'
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'
_cell_length_a  7.0863(3)
_cell_length_b  28.4885(11)
_cell_length_c  4.8336(2)
_cell_angle_alpha  90
_cell_angle_beta  94.8740(10)
_cell_angle_gamma  90
_cell_volume  972.27(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.504
_diffrn_ambient_temperature  293(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
  P1 0.24386(3) 0.066713(9) 0.53198(5) 0.01795(7) Uani d . 1 . . P
  O1 0.29299(11) 0.03924(3) 0.79651(15) 0.02687(16) Uani d . 1 . . O
  O2 0.06383(10) 0.09652(3) 0.54860(15) 0.02467(15) Uani d . 1 . . O
  O3 0.40488(10) 0.09761(3) 0.44708(16) 0.02603(16) Uani d . 1 . . O
  O4 0.19514(14) 0.02854(3) 0.29789(17) 0.0344(2) Uani d . 1 . . O
  H4 0.227(4) 0.0375(10) 0.152(5) 0.090(8) Uiso d . 1 . . H
  O5 0.32252(15) 0.18549(3) 0.3287(2) 0.0384(2) Uani d . 1 . . O
  H5 0.346(3) 0.1595(7) 0.351(4) 0.050(5) Uiso d . 1 . . H
  O1W 0.67791(16) 0.22440(5) 0.4570(2) 0.0462(3) Uani d . 1 . . O
  H1A 0.572(4) 0.2120(9) 0.435(5) 0.074(7) Uiso d . 1 . . H
  H1B 0.667(3) 0.2415(8) 0.595(5) 0.069(7) Uiso d . 1 . . H
  N1 -0.01794(12) 0.13671(3) 0.03106(18) 0.02173(16) Uani d . 1 . . N
  H111 0.022(2) 0.1264(6) 0.198(3) 0.036(4) Uiso d . 1 . . H
  H112 0.027(2) 0.1211(6) -0.094(4) 0.038(4) Uiso d . 1 . . H
  N2 -0.27371(12) 0.05690(4) 0.27835(19) 0.02369(17) Uani d . 1 . . N
  H211 -0.278(2) 0.0247(6) 0.264(3) 0.038(4) Uiso d . 1 . . H
  H212 -0.371(2) 0.0689(6) 0.354(4) 0.040(4) Uiso d . 1 . . H
  H213 -0.167(2) 0.0633(6) 0.385(3) 0.035(4) Uiso d . 1 . . H
  C1 0.25351(17) 0.19171(5) 0.0471(3) 0.0361(3) Uani d . 1 . . C
  H11 0.3124 0.1687 -0.0661 0.053(5) Uiso calc R 1 . . H
  H12 0.2891 0.2227 -0.0138 0.045(5) Uiso calc R 1 . . H
  C2 0.03989(17) 0.18656(4) 0.0031(3) 0.0328(2) Uani d . 1 . . C
  H21 -0.0190 0.2055 0.1386 0.049(5) Uiso calc R 1 . . H
  H22 -0.0038 0.1979 -0.1804 0.050(5) Uiso calc R 1 . . H
  C3 -0.22630(14) 0.12816(4) -0.0113(2) 0.0261(2) Uani d . 1 . . C
  H31 -0.2751 0.1413 -0.1882 0.040(4) Uiso calc R 1 . . H
  H32 -0.2887 0.1438 0.1339 0.052(5) Uiso calc R 1 . . H
  C4 -0.27073(14) 0.07612(4) -0.0070(2) 0.0252(2) Uani d . 1 . . C
  H4A -0.3932 0.0708 -0.1076 0.040(4) Uiso calc R 1 . . H
  H4B -0.1766 0.0593 -0.1026 0.038(4) Uiso calc R 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
  P1 0.01798(11) 0.02074(13) 0.01533(11) -0.00010(8) 0.00256(7) -0.00059(8)
  O1 0.0317(4) 0.0298(4) 0.0188(3) 0.0015(3) 0.0009(3) 0.0046(3)
  O2 0.0181(3) 0.0311(4) 0.0249(3) 0.0035(3) 0.0023(2) -0.0001(3)
  O3 0.0202(3) 0.0264(4) 0.0324(4) -0.0010(3) 0.0074(3) 0.0029(3)
  O4 0.0533(5) 0.0300(4) 0.0213(4) -0.0118(4) 0.0108(3) -0.0072(3)
  O5 0.0470(5) 0.0253(4) 0.0400(5) -0.0064(4) -0.0119(4) 0.0015(3)
  O1W 0.0382(5) 0.0562(7) 0.0438(6) -0.0040(5) 0.0006(4) -0.0047(5)
  N1 0.0220(4) 0.0214(4) 0.0215(4) 0.0001(3) 0.0009(3) -0.0001(3)
  N2 0.0200(4) 0.0274(5) 0.0238(4) -0.0008(3) 0.0027(3) 0.0011(3)
  C1 0.0363(6) 0.0342(6) 0.0368(6) -0.0120(5) -0.0026(5) 0.0073(5)
  C2 0.0357(6) 0.0215(5) 0.0397(6) -0.0021(4) -0.0048(5) 0.0045(4)
  C3 0.0212(4) 0.0288(5) 0.0279(5) 0.0027(4) -0.0001(3) 0.0035(4)
  C4 0.0247(4) 0.0302(5) 0.0202(4) -0.0049(4) -0.0003(3) -0.0009(3)
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
  P1 O1 . 1.5144(8) yes
  P1 O2 . 1.5402(7) yes
  P1 O3 . 1.5247(8) yes
  P1 O4 . 1.5862(8) yes
  O4 H4 . 0.80(3) yes
  O5 C1 . 1.4179(16) yes
  O5 H5 . 0.77(2) ?
  O1W H1A . 0.83(3) ?
  O1W H1B . 0.83(2) ?
  N1 C2 . 1.4875(15) yes
  N1 C3 . 1.4933(13) yes
  N1 H111 . 0.881(16) ?
  N1 H112 . 0.832(18) ?
  N2 C4 . 1.4857(13) yes
  N2 H211 . 0.920(18) ?
  N2 H212 . 0.876(18) ?
  N2 H213 . 0.897(16) ?
  C1 C2 . 1.5178(17) yes
  C1 H11 . 0.9700 ?
  C1 H12 . 0.9700 ?
  C2 H21 . 0.9700 ?
  C2 H22 . 0.9700 ?
  C3 C4 . 1.5162(16) yes
  C3 H31 . 0.9700 ?
  C3 H32 . 0.9700 ?
  C4 H4A . 0.9700 ?
  C4 H4B . 0.9700 ?