#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005353.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_2005353
_journal_name_full  'Acta Crystallography'
_journal_year       1996
_journal_volume  C52
_journal_page_first  2198
_journal_page_last  2201
_publ_section_title
;
Monosodium 4-Amino-1-hydroxy-1,1-butanediyldiphosphonate Trihydrate
(Alendronate)
;
_chemical_formula_iupac  'Na 1+, C4 H12 N1 O7 P2 1-, 3H2 O'
_chemical_formula_moiety  'Na 1+, C4 H12 N1 O7 P2 1-, 3H2 O'
_chemical_formula_sum  'C4 H18 N Na O10 P2'
_chemical_formula_weight  325.12
_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'
_symmetry_space_group_name_H-M  'P 21/n'
_cell_length_a  7.275(1)
_cell_length_b  9.002(2)
_cell_length_c  19.503(4)
_cell_angle_alpha  90.
_cell_angle_beta  100.61(1)
_cell_angle_gamma  90.
_cell_volume  1255.4(4)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.720
_cell_measurement_temperature  293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Na 1 0.4697(2) -0.02784(12) 0.74476(6) 0.0250(3)
 P1 1 0.49634(9) 0.24792(7) 0.84194(3) 0.0137(2)
 P2 1 0.10487(9) 0.11647(8) 0.82045(3) 0.0138(2)
 O11 1 0.5865(2) 0.3918(2) 0.86876(10) 0.0200(5)
 O12 1 0.6103(2) 0.1093(2) 0.85755(10) 0.0205(5)
 O13 1 0.4313(3) 0.2518(2) 0.76026(9) 0.0198(5)
 H13 1 0.3988 0.3270 0.74436 0.026
 O21 1 -0.0324(2) 0.0534(2) 0.86734(9) 0.0206(5)
 H21 1 -0.1319 0.0831 0.86218 0.027
 O22 1 0.0014(3) 0.2124(2) 0.76285(9) 0.0196(4)
 O23 1 0.2092(2) -0.0148(2) 0.79883(9) 0.0199(4)
 O1 1 0.2043(2) 0.3831(2) 0.87556(9) 0.0171(4)
 H1 1 0.1332 0.3835 0.89977 0.022
 C1 1 0.2775(4) 0.2339(3) 0.87803(13) 0.0133(6)
 C2 1 0.3170(4) 0.1744(3) 0.95346(13) 0.0170(6)
 H2B 1 0.2019 0.1711 0.97080 0.022
 H2A 1 0.3637 0.0747 0.95317 0.022
 C3 1 0.4575(4) 0.2677(3) 1.00353(14) 0.0259(7)
 H3A 1 0.4316 0.3710 0.99428 0.034
 H3B 1 0.5813 0.2474 0.99553 0.034
 C4 1 0.4497(4) 0.2351(3) 1.07878(14) 0.0205(7)
 H4A 1 0.3268 0.2577 1.08724 0.027
 H4B 1 0.4732 0.1314 1.08796 0.027
 N 1 0.5907(3) 0.3252(3) 1.12617(11) 0.0200(5)
 HA 1 0.7048 0.2985 1.11836 0.026
 HB 1 0.5783 0.3039 1.17006 0.026
 HC 1 0.5680 0.4221 1.11626 0.026
 O1W 1 0.6887(3) 0.0728(2) 0.68799(10) 0.0256(5)
 H1WA 1 0.7439 0.0137 0.66892 0.033
 H1WB 1 0.7610 0.1253 0.71294 0.033
 O2W 1 0.4481(3) 0.2423(2) 0.59175(11) 0.0349(6)
 H2WA 1 0.5194 0.1972 0.62000 0.045
 H2WB 1 0.4667 0.3292 0.59455 0.045
 O3W 1 0.4328(3) 0.1189(3) 0.45162(12) 0.0423(6)
 H3WA 1 0.3275 0.1209 0.43211 0.055
 H3WB 1 0.4462 0.1485 0.49039 0.055