#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005025.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_2005025
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1373
_journal_page_last     1375
_publ_section_title
;
[3-(Diethylphosphono)propionato]triphenyltin
;
_chemical_formula_moiety     '[Sn (C7 H14 O5 P) (C6 H5)3]'
_chemical_formula_sum     'C25 H29 O5 P Sn'
_chemical_formula_weight     559.14
_symmetry_cell_setting    'monoclinic'
_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_
_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     9.1700(10)
_cell_length_b     16.1350(9)
_cell_length_c     17.697(2)
_cell_angle_alpha     90
_cell_angle_beta     96.980(6)
_cell_angle_gamma     90
_cell_volume     2598.9(5)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.429
_cell_measurement_temperature     300
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
Sn1 1  .16084(3)  .19838(2)  .200310(10)
                                        .04220(10)
P1 1 -0.13790(10)
                 .41267(7) -0.13090(6)  .0552(3)
O1 1  .0397(3)  .2841(2)  .12710(10)
                                    .0496(7)
O2 1  .1234(4)  .2344(2)  .0239(2)  .0658(8)
O3 1 -0.2114(3)  .3914(2) -0.20600(10)
                                      .0649(8)
O4 1 -0.2318(4)  .4689(2)  -.0841(2)  .0770(10)
O5 1  .0036(4)  .4637(2) -0.1334(2)  .0910(10)
C1 1  .3784(4)  .2340(2)  .1857(2)  .0464(9)
C2 1  .4600(5)  .2812(3)  .2406(2)  .0590(10)
H2 1  .4164(5)  .3012(3)  .2817(2)  .088
C3 1  .6074(5)  .2992(3)  .2351(3)  .0750(10)
H3 1  .6619(5)  .3304(3)  .2727(3)  .113
C4 1  .6710(5)  .2708(4)  .1740(3)  .081(2)
H4 1  .7687(5)  .2832(4)  .1698(3)  .122
C5 1  .5914(5)  .2242(4)  .1193(3)  .080(2)
H5 1  .6352(5)  .2049(4)  .0780(3)  .121
C6 1  .4460(5)  .2057(3)  .1251(2)  .0630(10)
H6 1  .3929(5)  .1737(3)  .0876(2)  .095
C7 1  .0664(4)  .2537(3)  .2923(2)  .0470(10)
C8 1  -.0011(6)  .2072(3)  .3434(3)  .0750(10)
H8 1  -.0024(6)  .1498(3)  .3392(3)  .113
C9 1  -.0675(7)  .2453(5)  .4014(3)  .098(2)
H9 1 -0.1136(7)  .2131(5)  .4351(3)  .147
C10 1  -.0649(7)  .3283(5)  .4086(3)  .094(2)
H10 1 -0.1087(7)  .3536(5)  .4473(3)  .141
C11 1  .0004(7)  .3740(4)  .3601(3)  .096(2)
H11 1  .0020(7)  .4314(4)  .3655(3)  .144
C12 1  .0663(6)  .3381(3)  .3015(3)  .0730(10)
H12 1  .1107(6)  .3716(3)  .2681(3)  .110
C13 1  .0673(5)  .0870(2)  .1526(2)  .0475(9)
C14 1  .1499(6)  .0193(3)  .1404(3)  .0720(10)
H14 1  .2505(6)  .0206(3)  .1558(3)  .109
C15 1  .0879(8)  -.0513(3)  .1057(3)  .088(2)
H15 1  .1475(8)  -.0961(3)  .0970(3)  .131
C16 1  -.0568(8)  -.0558(4)  .0845(3)  .093(2)
H16 1  -.0985(8) -0.1038(4)  .0622(3)  .139
C17 1 -0.1422(7)  .0108(4)  .0959(4)  .110(2)
H17 1 -0.2431(7)  .0085(4)  .0814(4)  .166
C18 1  -.0791(6)  .0825(3)  .1294(3)  .088(2)
H18 1 -0.1383(6)  .1281(3)  .1361(3)  .132
C19 1  .0464(4)  .2814(2)  .0541(2)  .0470(10)
C20 1  -.0480(6)  .3472(3)  .0111(2)  .0660(10)
H20A 1 -0.1352(6)  .3557(3)  .0361(2)  .099
H20B 1  .0062(6)  .3989(3)  .0135(2)  .099
C21 1  -.0937(6)  .3261(3)  -.0700(2)  .0670(10)
H21A 1 -0.1788(6)  .2900(3)  -.0727(2)  .100
H21B 1  -.0150(6)  .2951(3)  -.0889(2)  .100
C22 1 -0.3099(7)  .5398(3) -0.1188(3)  .084(2)
H22A 1 -0.2408(7)  .5804(3) -0.1337(3)  .126
H22B 1 -0.3737(7)  .5227(3) -0.1639(3)  .126
C23 1 -0.3957(9)  .5754(4)  -.0640(4)  .137(3)
H23A 1 -0.4483(9)  .6227(4)  -.0860(4)  .205
H23B 1 -0.3317(9)  .5922(4)  -.0197(4)  .205
H23C 1 -0.4642(9)  .5349(4)  -.0498(4)  .205
C24 1  .1010(10)
                .4504(7) -0.1906(5)  .176(4)
H24A 1  .1250(10)
                 .3919(7) -0.1911(5)  .264
H24B 1  .0470(10)
                 .4637(7) -0.2399(5)  .264
C25 1  .2250(10)
                .4932(7) -0.1828(6)  .196(4)
H25A 1  .2810(10)
                 .4796(7) -0.2236(6)  .295
H25B 1  .2810(10)
                 .4795(7) -0.1350(6)  .295
H25C 1  .2040(10)
                 .5515(7) -0.1841(6)  .295
_cod_database_code 2005025