#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004737.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_2004737
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     1058
_journal_page_last     1060
_publ_section_title
;
3-Hydroxy-6-methyl-2-pyridylmethyl Isopropylphosphonate Sesquihydrate
;
_chemical_formula_iupac     'C10 H16 N1 O4 P1, 1.5H2 O1'
_chemical_formula_moiety     'C10 H19 N1 O5.5 P1'
_chemical_formula_sum            'C10 H19 N O5.5 P'
_[local]_cod_chemical_formula_sum_orig 'C10 H19 N1 O5.5 P1'
_chemical_formula_weight     272.24
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'x,-y,1/2+z'
'-x,-y,-z'
'-x,y,1/2-z'
'1/2+x,1/2+y,z'
'1/2+x,1/2-y,1/2+z'
'1/2-x,1/2-y,-z'
'1/2-x,1/2+y,1/2-z'
_cell_length_a     22.516(5)
_cell_length_b     6.9370(10)
_cell_length_c     17.469(4)
_cell_angle_alpha     90
_cell_angle_beta     101.51(2)
_cell_angle_gamma     90
_cell_volume     2673.7(9)
_cell_formula_units_Z     8
_exptl_crystal_density_diffrn     1.351
_exptl_crystal_density_meas     1.36
_cell_measurement_temperature     298
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
P .3829 .16620(10)
                 .2184 2.66(2)
O(1) .42090(10)
              .1751(2) .15020(10)
                                3.35(3)
O(2) .40100(10)
              .3339(2) .27250(10)
                                3.27(3)
O(3) .39440(10)
              -.0286(2) .25320(10)
                                 4.31(4)
O(4) .39070(10)
              .3130(2) -.03110(10)
                                 3.73(4)
N .53930(10)
           .2703(2) .08460(10)
                             2.76(3)
C(1) .44620(10)
              .3516(2) .12890(10)
                                2.92(4)
C(2) .47950(10)
              .3023(2) .06510(10)
                                2.69(4)
C(3) .45000(10)
              .2803(2) -.01240(10)
                                 2.81(4)
C(4) .48490(10)
              .2253(2) -.06640(10)
                                 3.23(5)
C(5) .54570(10)
              .1960(2) -.04400(10)
                                 3.18(4)
C(6) .57420(10)
              .2192(2) .03420(10)
                                3.09(4)
C(7) .64020(10)
              .1910(3) .06360(10)
                                4.37(6)
C(8) .30440(10)
              .1869(3) .17130(10)
                                4.26(5)
C(9) .28940(10)
              .3828(5) .1332(2) 7.01(9)
C(10) .28540(10)
               .0304(6) .1119(2) 8.54(12)
O(W1) .35270(10)
              -0.3326(2) .32000(10)
                                  3.65(4)
O(W2) .5000 .7500 .2500 4.55(6)
H(C1) .4101 .4695 .1042 .0434
H('C1) .4761 .4469 .1768 .0418
H(C4) .4619 .1989
                 -0.1306 .0635
H(C5) .5728 .1305
                 -0.0756 .0587
H(C7) .6617 .1413 .0247 .1069
H('C7) .6486 .0761 .1083 .0920
H("C7) .6603 .3023 .0905 .1085
H(C8) .2787 .1620 .2227 .0414
H(C9) .3017 .5106 .1802 .1107
H('C9) .2420 .4095 .1115 .0796
H("C9) .3092 .4292 .0862 .0911
H(C10) .2950
            -0.0821 .1349 .1021
H('C10) .3061 .0292 .0689 .1071
H("C10) .2360 .0226 .0837 .0844
H(04) .3794 .3236
                 -0.0841 .0500
H(N) .5590 .2963 .1389 .0500
H(OW1) .3659
            -0.4397 .2969 .0500
H('OW1) .3611
             -0.2521 .2983 .0500
H(OW2) .4684 .8132 .2416 .0500
_cod_database_code 2004737