#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014350.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_2014350
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  m112
_journal_page_last  m115
_publ_section_title
;
Ammonium [1-hydroxy-1-phosphono-2-(pyridinum-3-yl)ethyl]phosphonate dihydrate
and potassium [1-hydroxy-1-phosphono-2-(pyridinum-3-yl)ethyl]phosphonate
dihydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Stahl, Kenny'
  'Oddershede, Jette'
  'Preikschat, Herbert'
  'Fischer, Erik'
  'Bennekou, Jacob S.'
_chemical_name_common  'Ammonium risedronate dihydrate'
_chemical_formula_moiety  'N H4 + , C7 H10 N O7 P2 - , 2H2 O'
_chemical_formula_sum  'C7 H18 N2 O9 P2'
_chemical_formula_iupac  'N H4 + , C7 H10 N O7 P2 - , 2H2 O'
_chemical_formula_weight  336.17
_symmetry_cell_setting  'monoclinic'
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'
_cell_length_a  10.0911(6)
_cell_length_b  12.2790(7)
_cell_length_c  11.1598(7)
_cell_angle_alpha  90.00
_cell_angle_beta  104.2400(10)
_cell_angle_gamma  90.00
_cell_volume  1340.31(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  118(2)
_exptl_crystal_density_diffrn  1.666
_diffrn_ambient_temperature  118(2)
loop_
_atom_site_label
_atom_site_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  P P1 0.10983(5) 0.80069(4) -0.03272(4) 0.00903(12) Uani d . 1 . .
  P P2 0.15912(5) 0.65558(4) 0.19432(5) 0.00888(12) Uani d . 1 . .
  O O1 0.24627(14) 0.85740(11) -0.01361(13) 0.0125(3) Uani d . 1 . .
  O O2 0.09620(15) 0.69201(11) -0.09891(13) 0.0138(3) Uani d . 1 . .
  O O3 -0.00384(15) 0.88178(12) -0.09911(14) 0.0149(3) Uani d D 1 . .
  H H3 -0.066(2) 0.860(2) -0.1571(19) 0.022 Uiso d D 1 . .
  O O4 0.10409(14) 0.62244(11) 0.30300(13) 0.0129(3) Uani d . 1 . .
  O O5 0.30956(14) 0.67993(12) 0.22075(13) 0.0157(3) Uani d . 1 . .
  O O6 0.11492(16) 0.56205(12) 0.09475(14) 0.0162(3) Uani d D 1 . .
  H H6A 0.102(3) 0.586(2) 0.0246(17) 0.024 Uiso d D 1 . .
  O O7 -0.07230(14) 0.75371(11) 0.09794(13) 0.0116(3) Uani d . 1 . .
  H H7A -0.121(2) 0.809(2) 0.070(2) 0.017 Uiso d . 1 . .
  O O8 0.22054(15) 0.58698(12) 0.54314(14) 0.0146(3) Uani d D 1 . .
  H H8A 0.242(3) 0.5230(14) 0.544(2) 0.022 Uiso d D 1 . .
  H H8B 0.194(3) 0.608(2) 0.4709(17) 0.022 Uiso d D 1 . .
  O O9 0.32192(16) 0.89092(13) 0.76991(14) 0.0186(3) Uani d D 1 . .
  H H9A 0.3998(19) 0.870(2) 0.777(3) 0.028 Uiso d D 1 . .
  H H9B 0.305(3) 0.873(2) 0.8372(19) 0.028 Uiso d D 1 . .
  C C1 0.07073(19) 0.77769(15) 0.11929(17) 0.0088(3) Uani d . 1 . .
  C C2 0.1102(2) 0.88079(15) 0.20077(18) 0.0111(4) Uani d . 1 . .
  H H2A 0.2084 0.8937 0.2132 0.013 Uiso calc R 1 . .
  H H2B 0.0620 0.9436 0.1561 0.013 Uiso calc R 1 . .
  C C3 0.0778(2) 0.87403(15) 0.32546(19) 0.0109(4) Uani d . 1 . .
  C C4 0.1822(2) 0.86570(16) 0.43179(18) 0.0131(4) Uani d . 1 . .
  H H4 0.2724 0.8636 0.4257 0.016 Uiso calc R 1 . .
  C C5 0.0269(2) 0.86081(17) 0.5578(2) 0.0208(5) Uani d . 1 . .
  H H5 0.0112 0.8558 0.6363 0.025 Uiso calc R 1 . .
  C C6 -0.0809(2) 0.86850(17) 0.4561(2) 0.0204(5) Uani d . 1 . .
  H H6 -0.1702 0.8680 0.4649 0.025 Uiso calc R 1 . .
  C C7 -0.0556(2) 0.87706(17) 0.3390(2) 0.0164(4) Uani d . 1 . .
  H H7 -0.1281 0.8848 0.2697 0.020 Uiso calc R 1 . .
  N N1 0.15506(19) 0.86055(14) 0.54411(17) 0.0169(4) Uani d . 1 . .
  H H1 0.2220 0.8570 0.6088 0.025 Uiso calc R 1 . .
  N N2 0.49123(18) 0.90088(14) 0.17132(17) 0.0130(3) Uani d D 1 . .
  H H2C 0.414(2) 0.874(2) 0.120(2) 0.019 Uiso d D 1 . .
  H H2D 0.560(2) 0.903(2) 0.134(2) 0.019 Uiso d D 1 . .
  H H2E 0.468(2) 0.9684(14) 0.188(2) 0.019 Uiso d D 1 . .
  H H2F 0.518(2) 0.8633(19) 0.2477(17) 0.019 Uiso d D 1 . .
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 0.0100(2) 0.0088(2) 0.0078(2) -0.00154(18) 0.00133(17) 0.00021(18)
  P2 0.0087(2) 0.0086(2) 0.0092(2) 0.00117(17) 0.00190(18) 0.00091(18)
  O1 0.0113(7) 0.0144(7) 0.0119(7) -0.0032(5) 0.0029(5) -0.0001(5)
  O2 0.0198(7) 0.0111(7) 0.0101(7) -0.0020(5) 0.0031(6) -0.0016(5)
  O3 0.0157(7) 0.0116(7) 0.0136(7) -0.0001(5) -0.0039(6) 0.0020(6)
  O4 0.0148(7) 0.0126(7) 0.0116(7) 0.0002(5) 0.0038(6) 0.0028(5)
  O5 0.0090(7) 0.0214(8) 0.0156(7) 0.0020(6) 0.0012(6) 0.0047(6)
  O6 0.0244(8) 0.0098(7) 0.0129(7) 0.0035(6) 0.0018(6) -0.0003(6)
  O7 0.0059(6) 0.0111(7) 0.0172(7) 0.0007(5) 0.0018(5) 0.0018(5)
  O8 0.0186(7) 0.0121(7) 0.0126(7) 0.0021(6) 0.0029(6) 0.0018(6)
  O9 0.0134(7) 0.0289(9) 0.0151(8) 0.0009(6) 0.0065(6) 0.0001(7)
  C1 0.0065(8) 0.0093(8) 0.0100(9) 0.0010(6) 0.0009(7) 0.0008(7)
  C2 0.0117(9) 0.0100(8) 0.0124(9) -0.0011(7) 0.0043(7) 0.0002(7)
  C3 0.0137(9) 0.0059(8) 0.0148(10) -0.0013(7) 0.0065(8) -0.0017(7)
  C4 0.0177(10) 0.0094(9) 0.0139(10) 0.0000(7) 0.0073(8) -0.0009(7)
  C5 0.0345(13) 0.0132(10) 0.0209(11) -0.0016(9) 0.0184(10) 0.0008(8)
  C6 0.0202(11) 0.0138(10) 0.0339(13) -0.0034(8) 0.0193(10) -0.0059(9)
  C7 0.0148(10) 0.0140(10) 0.0217(11) -0.0018(8) 0.0068(8) -0.0042(8)
  N1 0.0249(10) 0.0131(8) 0.0131(9) 0.0014(7) 0.0052(7) 0.0016(7)
  N2 0.0123(8) 0.0127(8) 0.0137(9) 0.0012(7) 0.0028(7) 0.0000(7)
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 . 1.5105(14) y
  P1 O2 . 1.5150(15) y
  P1 O3 . 1.5614(15) y
  P1 C1 . 1.8554(19) y
  P2 O5 . 1.5036(14) y
  P2 O4 . 1.5087(14) y
  P2 O6 . 1.5839(15) y
  P2 C1 . 1.8378(19) y
  O3 H3 . 0.826(16) n
  O6 H6A . 0.816(16) n
  O7 C1 . 1.434(2) y
  O7 H7A . 0.85(3) n
  O8 H8A . 0.815(16) n
  O8 H8B . 0.824(16) n
  O9 H9A . 0.810(17) n
  O9 H9B . 0.841(17) n
  C1 C2 . 1.552(3) y
  C2 C3 . 1.508(3) y
  C2 H2A . 0.9800 n
  C2 H2B . 0.9800 n
  C3 C4 . 1.383(3) y
  C3 C7 . 1.391(3) y
  C4 N1 . 1.348(3) y
  C4 H4 . 0.9300 n
  C5 N1 . 1.339(3) y
  C5 C6 . 1.369(3) y
  C5 H5 . 0.9300 n
  C6 C7 . 1.396(3) y
  C6 H6 . 0.9300 n
  C7 H7 . 0.9300 n
  N1 H1 . 0.8600 n
  N2 H2C . 0.906(16) n
  N2 H2D . 0.885(16) n
  N2 H2E . 0.896(16) n
  N2 H2F . 0.948(16) n