#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007131.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_2007131
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  324
_journal_page_last  327
_publ_section_title
;
Monosodium 3-(Dimethylammonio)-1-hydroxy-1,1-propanediyldiphosphonate
Monohydrate (Monosodium Olpadronate Monohydrate)
;
loop_
_publ_author_name
  "Vega, Daniel"
  "Baggio, Ricardo"
  "Piro, Oscar"
_chemical_name_common  'OLPADRONATE'
_chemical_formula_moiety
;
Na 1+ , C5 H14 N1 O7 P2 1- , H2 O
;
_chemical_formula_sum  'C5 H16 N Na O8 P2'
_chemical_formula_weight  303.12
_symmetry_cell_setting  Triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.9290(10)
_cell_length_b  9.1310(10)
_cell_length_c  11.7160(10)
_cell_angle_alpha  107.940(10)
_cell_angle_beta  96.290(10)
_cell_angle_gamma  93.880(10)
_cell_volume  596.30(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.688
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .0419
_refine_ls_wR_factor_obs  .0956
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Na  -.3107(2)  .1403(2)  .59930(12)  .0222(3) Uani d . 1 . Na
  P1  .16754(14)  .23637(9)  .47851(8)  .0149(2) Uani d . 1 . P
  P2  .23151(14)  .25700(9)  .74510(7)  .0165(2) Uani d . 1 . P
  O11  .1681(4)  .3362(3)  .3972(2)  .0239(5) Uani d . 1 . O
  O12  -.0713(4)  .1381(3)  .4529(2)  .0204(5) Uani d D 1 . O
  H12  -.0557(4)  .0577(3)  .3984(2)  .046(14) Uiso d RD 1 . H
  O13  .3570(4)  .1367(3)  .4716(2)  .0208(5) Uani d . 1 . O
  O21  .1885(4)  .3705(3)  .8719(2)  .0250(5) Uani d D 1 . O
  H21  .0453(4)  .3553(3)  .9011(2)  .063(16) Uiso d RD 1 . H
  O22  .0548(4)  .1197(3)  .7096(2)  .0216(5) Uani d . 1 . O
  O23  .4774(4)  .2310(3)  .7549(2)  .0238(5) Uani d . 1 . O
  O1  -.0475(4)  .4137(3)  .6547(2)  .0248(5) Uani d D 1 . O
  H1  -.0701(4)  .5031(3)  .6385(2)  .043(13) Uiso d RD 1 . H
  C1  .1748(5)  .3657(4)  .6367(3)  .0182(6) Uani d . 1 . C
  C2  .3578(6)  .5006(4)  .6540(3)  .0244(7) Uani d . 1 . C
  H2A  .4900(6)  .4588(4)  .6191(3)  .046(13) Uiso d R 1 . H
  H2B  .2984(6)  .5652(4)  .6083(3)  .042(13) Uiso d R 1 . H
  C3  .4394(9)  .6018(5)  .7845(4)  .029(2) Uani d P  .82(2) . C
  C3A  .344(4)  .646(3)  .751(2)  .022(6) Uiso d P  .18(2) . C
  H3B  .3068(9)  .6338(5)  .8236(4)  .035 Uiso d R 1 . H
  H3A  .5223(9)  .5441(5)  .8291(4)  .035 Uiso d R 1 . H
  N  .5845(5)  .7435(3)  .7861(3)  .0242(6) Uani d . 1 . N
  H1N  .6537(5)  .7181(3)  .7180(3)  .025(10) Uiso d R 1 . H
  C4  .4609(12)  .8762(6)  .7870(5)  .066(2) Uani d . 1 . C
  H4A  .3445(12)  .8479(6)  .7180(5)  .079 Uiso d R 1 . H
  H4B  .5651(12)  .9595(6)  .7837(5)  .079 Uiso d R 1 . H
  H4C  .3919(12)  .9087(6)  .8599(5)  .079 Uiso d R 1 . H
  C5  .7652(10)  .7835(8)  .8914(5)  .072(2) Uani d . 1 . C
  H5A  .8444(10)  .6946(8)  .8892(5)  .086 Uiso d R 1 . H
  H5B  .6976(10)  .8156(8)  .9648(5)  .086 Uiso d R 1 . H
  H5C  .8709(10)  .8664(8)  .8887(5)  .086 Uiso d R 1 . H
  O1W  .7962(5)  .3294(4)  .9464(3)  .0380(7) Uani d D 1 . O
  H1WA  .7522(5)  .4145(4)  .9963(3)  .049(15) Uiso d RD 1 . H
  H1WB  .6887(5)  .3052(4)  .8772(3)  .068(18) Uiso d RD 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
  Na  .0164(6)  .0252(7)  .0235(7)  .0048(5)  .0010(5)  .0057(5)
  P1  .0127(4)  .0141(4)  .0188(4)  .0022(3)  .0014(3)  .0064(3)
  P2  .0149(4)  .0172(4)  .0163(4)  .0022(3)  .0004(3)  .0041(3)
  O11  .0277(13)  .0223(12)  .0273(13)  .0063(10)  .0045(10)  .0149(10)
  O12  .0159(11)  .0190(11)  .0233(12)  .0003(9)  .0003(9)  .0033(10)
  O13  .0178(11)  .0202(11)  .0221(12)  .0058(9)  -.0013(9)  .0042(9)
  O21  .0260(13)  .0253(12)  .0191(12)  .0008(10)  .0045(10)  .0005(10)
  O22  .0221(12)  .0193(11)  .0224(12)  -.0012(9)  .0013(9)  .0062(10)
  O23  .0175(12)  .0307(13)  .0239(13)  .0090(10)  .0006(9)  .0092(10)
  O1  .0207(12)  .0229(12)  .0359(14)  .0107(10)  .0090(10)  .0132(11)
  C1  .0141(14)  .0189(15)  .023(2)  .0039(12)  .0039(12)  .0071(13)
  C2  .024(2)  .021(2)  .027(2)  -.0026(13)  .0053(14)  .0062(14)
  C3  .038(3)  .025(2)  .021(2)  -.008(2)  .000(2)  .007(2)
  N  .029(2)  .0202(14)  .0201(15)  -.0045(12)  .0023(12)  .0039(11)
  C4  .101(5)  .050(3)  .063(4)  .040(3)  .029(3)  .030(3)
  C5  .055(4)  .106(5)  .055(3)  -.009(3)  -.014(3)  .038(3)
  O1W  .0252(14)  .053(2)  .0280(15)  .0030(13)  .0003(11)  .0023(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
  Na O23 1_455 2.303(3) Y
  Na O13 1_455 2.331(3) Y
  Na O12 . 2.340(3) Y
  Na O13 2_556 2.392(3) Y
  Na O22 . 2.447(3) Y
  Na O1 . 2.709(3) Y
  P1 O13 . 1.486(2) Y
  P1 O11 . 1.508(2) Y
  P1 O12 . 1.571(2) Y
  P1 C1 . 1.860(3) Y
  P2 O23 . 1.490(2) Y
  P2 O22 . 1.499(2) Y
  P2 O21 . 1.586(2) Y
  P2 C1 . 1.854(3) Y
  O1 C1 . 1.434(4) Y
  C1 C2 . 1.534(4) Y
  C2 C3 . 1.527(5) Y
  C3 N . 1.499(5) Y
  N C4 . 1.455(5) Y
  N C5 . 1.478(6) Y